4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide

C20H29N3O2 — CID 99626790

IUPAC4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc([C@@H](C)NC(=O)N2CCCN(C(=O)C3CC3)CC2)c1C
InChIInChI=1S/C20H29N3O2/c1-14-6-4-7-18(15(14)2)16(3)21-20(25)23-11-5-10-22(12-13-23)19(24)17-8-9-17/h4,6-7,16-17H,5,8-13H2,1-3H3,(H,21,25)/t16-/m1/s1
InChIKeyJOEJVSAUSBAUMP-MRXNPFEDSA-N
MW343.47 g/mol
LogP3.02
Rot. Bonds3

About 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide

4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 99626790) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID99626790
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc([C@@H](C)NC(=O)N2CCCN(C(=O)C3CC3)CC2)c1C
InChIInChI=1S/C20H29N3O2/c1-14-6-4-7-18(15(14)2)16(3)21-20(25)23-11-5-10-22(12-13-23)19(24)17-8-9-17/h4,6-7,16-17H,5,8-13H2,1-3H3,(H,21,25)/t16-/m1/s1
InChIKeyJOEJVSAUSBAUMP-MRXNPFEDSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 86802689
4-(cyclopropanecarbonyl)-N-[(1S)-1-pyridin-4-ylethyl]-1,4-diazepane-1-carboxamide
CID 99596800
4-(cyclobutanecarbonyl)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]piperazine-1-carboxamide
CID 119071313
N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99591307
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99827132
N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167808548
N-[2,6-di(propan-2-yl)phenyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145734
4-(cyclopropanecarbonyl)-N-[cyclopropyl(phenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86802695
N-[1-(2,3-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 119327095
N-[1-(2,3-dimethylphenyl)ethyl]-2-(furan-2-yl)morpholine-4-carboxamide
CID 136513669
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 99626790) is 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide is Cc1cccc([C@@H](C)NC(=O)N2CCCN(C(=O)C3CC3)CC2)c1C.
What is the InChIKey of 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JOEJVSAUSBAUMP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-6-4-7-18(15(14)2)16(3)21-20(25)23-11-5-10-22(12-13-23)19(24)17-8-9-17/h4,6-7,16-17H,5,8-13H2,1-3H3,(H,21,25)/t16-/m1/s1.
What are the key properties of 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 99626790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).