N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

C17H22ClN3O2 — CID 99591307

IUPACN-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22ClN3O2/c1-12-14(18)4-2-5-15(12)19-17(23)21-9-3-8-20(10-11-21)16(22)13-6-7-13/h2,4-5,13H,3,6-11H2,1H3,(H,19,23)
InChIKeyYBDQWZVQNGMWNR-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.12
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 99591307) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
PubChem CID99591307
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H22ClN3O2/c1-12-14(18)4-2-5-15(12)19-17(23)21-9-3-8-20(10-11-21)16(22)13-6-7-13/h2,4-5,13H,3,6-11H2,1H3,(H,19,23)
InChIKeyYBDQWZVQNGMWNR-UHFFFAOYSA-N
XLogP3.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7345960
4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 20907587
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111834
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
N-(3-hydroxy-2-methylphenyl)piperidine-1-carboxamide
CID 79155888
2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 47335495
N-(3-chloro-2-methylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 17388082
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (CID 99591307) is N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YBDQWZVQNGMWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-12-14(18)4-2-5-15(12)19-17(23)21-9-3-8-20(10-11-21)16(22)13-6-7-13/h2,4-5,13H,3,6-11H2,1H3,(H,19,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 99591307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).