4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide

C20H30ClN3O — CID 20907587

IUPAC4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C20H30ClN3O/c1-16-18(21)7-6-8-19(16)22-20(25)24-13-9-17(10-14-24)15-23-11-4-2-3-5-12-23/h6-8,17H,2-5,9-15H2,1H3,(H,22,25)
InChIKeyQBYRZHXKNJYLLX-UHFFFAOYSA-N
MW363.93 g/mol
LogP4.77
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide

4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide (PubChem CID 20907587) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
PubChem CID20907587
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C20H30ClN3O/c1-16-18(21)7-6-8-19(16)22-20(25)24-13-9-17(10-14-24)15-23-11-4-2-3-5-12-23/h6-8,17H,2-5,9-15H2,1H3,(H,22,25)
InChIKeyQBYRZHXKNJYLLX-UHFFFAOYSA-N
XLogP4.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99591307
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7345960
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 55702952
4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide
CID 47041694
N-(2-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366138
N-(2-fluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127859
N-(2-methylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidine-1-carboxamide
CID 92901094

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide (CID 20907587) is 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide?
The InChIKey is QBYRZHXKNJYLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O/c1-16-18(21)7-6-8-19(16)22-20(25)24-13-9-17(10-14-24)15-23-11-4-2-3-5-12-23/h6-8,17H,2-5,9-15H2,1H3,(H,22,25).
What are the key properties of 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide?
4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide has a molecular weight of 363.93 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 20907587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).