N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide

C19H31N3O3 — CID 166367772

IUPACN-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
SMILESCCN1CC(C(=O)N2CCCC[C@H](NC(=O)C=C(C)C)C2)CCC1=O
InChIInChI=1S/C19H31N3O3/c1-4-21-12-15(8-9-18(21)24)19(25)22-10-6-5-7-16(13-22)20-17(23)11-14(2)3/h11,15-16H,4-10,12-13H2,1-3H3,(H,20,23)/t15?,16-/m0/s1
InChIKeyHDBSPSLIMWJRQU-LYKKTTPLSA-N
MW349.48 g/mol
LogP1.71
Rot. Bonds4

About N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide

N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide (PubChem CID 166367772) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
PubChem CID166367772
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC NameN-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
SMILESCCN1CC(C(=O)N2CCCC[C@H](NC(=O)C=C(C)C)C2)CCC1=O
InChIInChI=1S/C19H31N3O3/c1-4-21-12-15(8-9-18(21)24)19(25)22-10-6-5-7-16(13-22)20-17(23)11-14(2)3/h11,15-16H,4-10,12-13H2,1-3H3,(H,20,23)/t15?,16-/m0/s1
InChIKeyHDBSPSLIMWJRQU-LYKKTTPLSA-N
XLogP1.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]acetamide
CID 166367740
1-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azocan-3-yl]cyclohexane-1,3-dicarboxamide
CID 166367766
2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide
CID 167764244
2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide
CID 166367677
N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide
CID 167921294
N-cycloheptyl-3-methylbut-2-enamide
CID 51109528
(5R)-1-(cyclohexylmethyl)-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]piperidin-2-one
CID 25447256
N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
CID 167754303
(5R)-1-ethyl-5-[4-(2-pyrrol-1-ylethyl)piperazine-1-carbonyl]piperidin-2-one
CID 97136809
N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875467
cyclohexyl-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 94475779
1-(cyclohexylmethyl)-5-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl]piperidin-2-one
CID 45242721

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide (CID 166367772) is N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide is CCN1CC(C(=O)N2CCCC[C@H](NC(=O)C=C(C)C)C2)CCC1=O.
What is the InChIKey of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
The InChIKey is HDBSPSLIMWJRQU-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-4-21-12-15(8-9-18(21)24)19(25)22-10-6-5-7-16(13-22)20-17(23)11-14(2)3/h11,15-16H,4-10,12-13H2,1-3H3,(H,20,23)/t15?,16-/m0/s1.
What are the key properties of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide has a molecular weight of 349.48 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 166367772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).