N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide

C29H37N3O4 — CID 69040699

IUPACN-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide
SMILESCCOCCCNC(=O)c1ccccc1C1CCN(CCN2C=COC(C3=CC=CC(=O)C3)=C2)CC1
InChIInChI=1S/C29H37N3O4/c1-2-35-19-6-13-30-29(34)27-10-4-3-9-26(27)23-11-14-31(15-12-23)16-17-32-18-20-36-28(22-32)24-7-5-8-25(33)21-24/h3-5,7-10,18,20,22-23H,2,6,11-17,19,21H2,1H3,(H,30,34)
InChIKeyVOUKLUGZXIDAQI-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.12
Rot. Bonds11

About N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide

N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide (PubChem CID 69040699) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide
PubChem CID69040699
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC NameN-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide
SMILESCCOCCCNC(=O)c1ccccc1C1CCN(CCN2C=COC(C3=CC=CC(=O)C3)=C2)CC1
InChIInChI=1S/C29H37N3O4/c1-2-35-19-6-13-30-29(34)27-10-4-3-9-26(27)23-11-14-31(15-12-23)16-17-32-18-20-36-28(22-32)24-7-5-8-25(33)21-24/h3-5,7-10,18,20,22-23H,2,6,11-17,19,21H2,1H3,(H,30,34)
InChIKeyVOUKLUGZXIDAQI-UHFFFAOYSA-N
XLogP4.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(2-phenylethyl)benzamide
CID 69040205
tert-butyl 4-[2-[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate
CID 69041344
2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide
CID 90896625
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
N-[2-(furan-2-yl)ethyl]-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide
CID 91351234
2-ethoxy-N-[3-[4-[3-[(2-ethoxybenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 2932757
2-ethoxy-N-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074532
5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 90749919
N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide
CID 91111367
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802667
2-ethoxy-N-[4-oxo-4-(2-piperazin-1-ylethylamino)butyl]benzamide;hydrochloride
CID 119446636
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide (CID 69040699) is N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide is CCOCCCNC(=O)c1ccccc1C1CCN(CCN2C=COC(C3=CC=CC(=O)C3)=C2)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide?
The InChIKey is VOUKLUGZXIDAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-2-35-19-6-13-30-29(34)27-10-4-3-9-26(27)23-11-14-31(15-12-23)16-17-32-18-20-36-28(22-32)24-7-5-8-25(33)21-24/h3-5,7-10,18,20,22-23H,2,6,11-17,19,21H2,1H3,(H,30,34).
What are the key properties of N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide?
N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide has a molecular weight of 491.63 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 69040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).