2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide

C22H32N4O3 — CID 166367677

IUPAC2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide
SMILESCCN1CC(C(=O)N2CCCCC(NC(=O)c3cccc(C)c3N)C2)CCC1=O
InChIInChI=1S/C22H32N4O3/c1-3-25-13-16(10-11-19(25)27)22(29)26-12-5-4-8-17(14-26)24-21(28)18-9-6-7-15(2)20(18)23/h6-7,9,16-17H,3-5,8,10-14,23H2,1-2H3,(H,24,28)
InChIKeyJZYZOTMXGHPZLE-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.95
Rot. Bonds4

About 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide

2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide (PubChem CID 166367677) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide
PubChem CID166367677
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide
SMILESCCN1CC(C(=O)N2CCCCC(NC(=O)c3cccc(C)c3N)C2)CCC1=O
InChIInChI=1S/C22H32N4O3/c1-3-25-13-16(10-11-19(25)27)22(29)26-12-5-4-8-17(14-26)24-21(28)18-9-6-7-15(2)20(18)23/h6-7,9,16-17H,3-5,8,10-14,23H2,1-2H3,(H,24,28)
InChIKeyJZYZOTMXGHPZLE-UHFFFAOYSA-N
XLogP1.95
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide 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
2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide
CID 167764244
N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide
CID 167921294
N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
CID 166367772
1-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azocan-3-yl]cyclohexane-1,3-dicarboxamide
CID 166367766
2-amino-N-cyclobutyl-3-methylbenzamide
CID 62416482
N-[1-(2-amino-3-methylbenzoyl)piperidin-3-yl]acetamide
CID 61109681
2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]benzamide;hydrochloride
CID 119945821
methyl 1-(2-amino-3-methylbenzoyl)piperidine-3-carboxylate
CID 115532995
2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzamide
CID 107211262
7-methyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-2,3-dihydro-1H-indene-4-carboxamide
CID 128582261
3-N-[6-(1-ethyl-6-oxopiperidine-3-carbonyl)-6-azabicyclo[3.2.1]octan-3-yl]benzene-1,3-dicarboxamide
CID 167972718

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide?
The IUPAC name of 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide (CID 166367677) is 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide.
What is the SMILES notation for 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide?
The canonical SMILES for 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide is CCN1CC(C(=O)N2CCCCC(NC(=O)c3cccc(C)c3N)C2)CCC1=O.
What is the InChIKey of 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide?
The InChIKey is JZYZOTMXGHPZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-3-25-13-16(10-11-19(25)27)22(29)26-12-5-4-8-17(14-26)24-21(28)18-9-6-7-15(2)20(18)23/h6-7,9,16-17H,3-5,8,10-14,23H2,1-2H3,(H,24,28).
What are the key properties of 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide?
2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide has a molecular weight of 400.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide is sourced from PubChem (CID 166367677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).