N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide

C23H33N3O4 — CID 167921294

IUPACN-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide
SMILESCCN1CC(C(=O)N2CCCC[C@H](NC(=O)c3ccc(OC)c(C)c3)C2)CCC1=O
InChIInChI=1S/C23H33N3O4/c1-4-25-14-18(9-11-21(25)27)23(29)26-12-6-5-7-19(15-26)24-22(28)17-8-10-20(30-3)16(2)13-17/h8,10,13,18-19H,4-7,9,11-12,14-15H2,1-3H3,(H,24,28)/t18?,19-/m0/s1
InChIKeyWUBKYAGKJACOLP-GGYWPGCISA-N
MW415.53 g/mol
LogP2.37
Rot. Bonds5

About N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide

N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide (PubChem CID 167921294) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide
PubChem CID167921294
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC NameN-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide
SMILESCCN1CC(C(=O)N2CCCC[C@H](NC(=O)c3ccc(OC)c(C)c3)C2)CCC1=O
InChIInChI=1S/C23H33N3O4/c1-4-25-14-18(9-11-21(25)27)23(29)26-12-6-5-7-19(15-26)24-22(28)17-8-10-20(30-3)16(2)13-17/h8,10,13,18-19H,4-7,9,11-12,14-15H2,1-3H3,(H,24,28)/t18?,19-/m0/s1
InChIKeyWUBKYAGKJACOLP-GGYWPGCISA-N
XLogP2.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]acetamide
CID 166367740
2-amino-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbenzamide
CID 166367677
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]-3-methylbut-2-enamide
CID 166367772
N-cyclobutyl-4-methoxy-3-methylbenzamide
CID 121342416
1-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azocan-3-yl]cyclohexane-1,3-dicarboxamide
CID 166367766
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515
N-cycloheptyl-3-ethoxy-4-methoxybenzamide
CID 24539374
3-methoxy-4-methyl-N-(4-oxocyclohexyl)benzamide
CID 43652834
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
N-cyclohexyl-4-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbenzamide
CID 55879424

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide?
The IUPAC name of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide (CID 167921294) is N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide is CCN1CC(C(=O)N2CCCC[C@H](NC(=O)c3ccc(OC)c(C)c3)C2)CCC1=O.
What is the InChIKey of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide?
The InChIKey is WUBKYAGKJACOLP-GGYWPGCISA-N. The full InChI is InChI=1S/C23H33N3O4/c1-4-25-14-18(9-11-21(25)27)23(29)26-12-6-5-7-19(15-26)24-22(28)17-8-10-20(30-3)16(2)13-17/h8,10,13,18-19H,4-7,9,11-12,14-15H2,1-3H3,(H,24,28)/t18?,19-/m0/s1.
What are the key properties of N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide?
N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide has a molecular weight of 415.53 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-4-methoxy-3-methylbenzamide is sourced from PubChem (CID 167921294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).