N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

C23H27N3O3 — CID 110390327

IUPACN-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC1CCN(c2ccc(NC(=O)CCc3ccc4c(c3)NC(=O)CO4)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-16-10-12-26(13-11-16)19-6-4-18(5-7-19)24-22(27)9-3-17-2-8-21-20(14-17)25-23(28)15-29-21/h2,4-8,14,16H,3,9-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyYHNTVQHTRMAELX-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.83
Rot. Bonds5

About N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (PubChem CID 110390327) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
PubChem CID110390327
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC1CCN(c2ccc(NC(=O)CCc3ccc4c(c3)NC(=O)CO4)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-16-10-12-26(13-11-16)19-6-4-18(5-7-19)24-22(27)9-3-17-2-8-21-20(14-17)25-23(28)15-29-21/h2,4-8,14,16H,3,9-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyYHNTVQHTRMAELX-UHFFFAOYSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 110390284
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(4-phenoxyphenyl)propanamide
CID 110390331
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
CID 110390255
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(1,3-oxazol-4-yl)propanamide
CID 110679108
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
2-(3,5-dioxopyrazolidin-4-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 110703367
4-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]benzamide
CID 110770344
3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
CID 110778291
N-(4-ethoxyphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770336
3-(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 74611213

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (CID 110390327) is N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is CC1CCN(c2ccc(NC(=O)CCc3ccc4c(c3)NC(=O)CO4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is YHNTVQHTRMAELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-10-12-26(13-11-16)19-6-4-18(5-7-19)24-22(27)9-3-17-2-8-21-20(14-17)25-23(28)15-29-21/h2,4-8,14,16H,3,9-13,15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 393.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 110390327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).