N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

C78H99N9O12 — CID 157167906

IUPACN-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCOCCCNC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.COCCCNC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.O=C(NCCCO)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C27H35N3O4.C26H33N3O4.C25H31N3O4/c1-2-33-19-7-14-28-27(32)23-9-4-3-8-22(23)21-12-15-29(16-13-21)17-18-30-24-10-5-6-11-25(24)34-20-26(30)31;1-32-18-6-13-27-26(31)22-8-3-2-7-21(22)20-11-14-28(15-12-20)16-17-29-23-9-4-5-10-24(23)33-19-25(29)30;29-17-5-12-26-25(31)21-7-2-1-6-20(21)19-10-13-27(14-11-19)15-16-28-22-8-3-4-9-23(22)32-18-24(28)30/h3-6,8-11,21H,2,7,12-20H2,1H3,(H,28,32);2-5,7-10,20H,6,11-19H2,1H3,(H,27,31);1-4,6-9,19,29H,5,10-18H2,(H,26,31)
InChIKeyANDBLMDETGXWME-UHFFFAOYSA-N
MW1354.70 g/mol
LogP8.91
Rot. Bonds27

About N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 157167906) has the molecular formula C78H99N9O12 and a molecular weight of 1354.70 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID157167906
Molecular FormulaC78H99N9O12
Molecular Weight1354.70 g/mol
Exact Mass1353.74
IUPAC NameN-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCOCCCNC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.COCCCNC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.O=C(NCCCO)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C27H35N3O4.C26H33N3O4.C25H31N3O4/c1-2-33-19-7-14-28-27(32)23-9-4-3-8-22(23)21-12-15-29(16-13-21)17-18-30-24-10-5-6-11-25(24)34-20-26(30)31;1-32-18-6-13-27-26(31)22-8-3-2-7-21(22)20-11-14-28(15-12-20)16-17-29-23-9-4-5-10-24(23)33-19-25(29)30;29-17-5-12-26-25(31)21-7-2-1-6-20(21)19-10-13-27(14-11-19)15-16-28-22-8-3-4-9-23(22)32-18-24(28)30/h3-6,8-11,21H,2,7,12-20H2,1H3,(H,28,32);2-5,7-10,20H,6,11-19H2,1H3,(H,27,31);1-4,6-9,19,29H,5,10-18H2,(H,26,31)
InChIKeyANDBLMDETGXWME-UHFFFAOYSA-N
XLogP8.91
TPSA224.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.70
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802667
methyl 2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoate
CID 24803495
N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802834
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802666
2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 59662206
6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid
CID 142698764
5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(propan-2-ylcarbamoylamino)pentyl]benzamide
CID 24803810
5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-[5-(2-phenylethylcarbamoylamino)pentyl]benzamide
CID 59662196
5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24803987
benzyl N-[5-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]pentyl]carbamate
CID 24803988
N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802665
N-[5-(benzylcarbamoylamino)pentyl]-5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 159927195

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 157167906) is N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is CCOCCCNC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.COCCCNC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.O=C(NCCCO)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is ANDBLMDETGXWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4.C26H33N3O4.C25H31N3O4/c1-2-33-19-7-14-28-27(32)23-9-4-3-8-22(23)21-12-15-29(16-13-21)17-18-30-24-10-5-6-11-25(24)34-20-26(30)31;1-32-18-6-13-27-26(31)22-8-3-2-7-21(22)20-11-14-28(15-12-20)16-17-29-23-9-4-5-10-24(23)33-19-25(29)30;29-17-5-12-26-25(31)21-7-2-1-6-20(21)19-10-13-27(14-11-19)15-16-28-22-8-3-4-9-23(22)32-18-24(28)30/h3-6,8-11,21H,2,7,12-20H2,1H3,(H,28,32);2-5,7-10,20H,6,11-19H2,1H3,(H,27,31);1-4,6-9,19,29H,5,10-18H2,(H,26,31).
What are the key properties of N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 1354.70 g/mol, XLogP of 8.91, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-hydroxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide;N-(3-methoxypropyl)-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 157167906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).