2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide

C16H20N2O2 — CID 54223093

IUPAC2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide
SMILESCC(=Cc1ccccc1)C(=O)NC1CCCNC(=O)C1
InChIInChI=1S/C16H20N2O2/c1-12(10-13-6-3-2-4-7-13)16(20)18-14-8-5-9-17-15(19)11-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,17,19)(H,18,20)
InChIKeyQDZGJAJEMFIUCF-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.87
Rot. Bonds3

About 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide

2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide (PubChem CID 54223093) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide
PubChem CID54223093
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide
SMILESCC(=Cc1ccccc1)C(=O)NC1CCCNC(=O)C1
InChIInChI=1S/C16H20N2O2/c1-12(10-13-6-3-2-4-7-13)16(20)18-14-8-5-9-17-15(19)11-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,17,19)(H,18,20)
InChIKeyQDZGJAJEMFIUCF-UHFFFAOYSA-N
XLogP1.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-2-oxoazepan-4-yl]-4-phenylbutanamide
CID 18648130
N-(4,4-difluorocyclohexyl)-2-methyl-3-phenylprop-2-enamide
CID 171137253
3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one
CID 150473954
(E)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methyl-3-phenylprop-2-enamide
CID 110305319
(4S)-4-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-2-one
CID 134481119
methyl 2-[(2-oxoazepan-4-yl)amino]-2-phenylacetate
CID 63887290
2-acetamido-N-cycloheptyl-3-phenylprop-2-enamide
CID 3677645
N-[(4S)-2-oxoazepan-4-yl]pyridine-3-carboxamide
CID 18648131
4-methoxy-N-(2-oxoazepan-4-yl)benzamide
CID 19090438
N-cyclopropyl-2-[(2-oxoazepan-4-yl)amino]propanamide
CID 113406853
N-cyclopropyl-N'-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]oxamide
CID 9352240
N-hydroxy-2-methyl-3-phenylprop-2-enamide
CID 141089970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide?
The IUPAC name of 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide (CID 54223093) is 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide?
The canonical SMILES for 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide is CC(=Cc1ccccc1)C(=O)NC1CCCNC(=O)C1.
What is the InChIKey of 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide?
The InChIKey is QDZGJAJEMFIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(10-13-6-3-2-4-7-13)16(20)18-14-8-5-9-17-15(19)11-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide?
2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide has a molecular weight of 272.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-oxoazepan-4-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 54223093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).