N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide

C20H25N3O — CID 121498350

IUPACN-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide
SMILESCc1ccc(C(NC(=O)N2CCCCCC2)c2ccncc2)cc1
InChIInChI=1S/C20H25N3O/c1-16-6-8-17(9-7-16)19(18-10-12-21-13-11-18)22-20(24)23-14-4-2-3-5-15-23/h6-13,19H,2-5,14-15H2,1H3,(H,22,24)
InChIKeyJBCFJFPMVBUKGZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.07
Rot. Bonds3

About N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide

N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide (PubChem CID 121498350) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide
PubChem CID121498350
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC NameN-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide
SMILESCc1ccc(C(NC(=O)N2CCCCCC2)c2ccncc2)cc1
InChIInChI=1S/C20H25N3O/c1-16-6-8-17(9-7-16)19(18-10-12-21-13-11-18)22-20(24)23-14-4-2-3-5-15-23/h6-13,19H,2-5,14-15H2,1H3,(H,22,24)
InChIKeyJBCFJFPMVBUKGZ-UHFFFAOYSA-N
XLogP4.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(S)-(4-methylphenyl)-pyridin-4-ylmethyl]-2-pyrrolidin-1-ylacetamide
CID 124751214
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353
N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-3-piperidin-1-ylazetidine-1-carboxamide
CID 126441326
1-cyclopentyl-N-[(S)-(4-methylphenyl)-pyridin-4-ylmethyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 42471917
2-(4-ethylpiperazin-1-yl)-N-[(S)-(4-methylphenyl)-pyridin-4-ylmethyl]acetamide
CID 99991788
4,4-difluoro-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carboxamide
CID 121498449
N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-4-methoxypiperidine-1-carboxamide
CID 126424698
2-(azepan-1-yl)-N-[(R)-(4-methoxyphenyl)-pyridin-4-ylmethyl]acetamide
CID 125161673
2-(azepan-1-yl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]acetamide
CID 91773846
4-(cyclopropanecarbonyl)-N-[(1S)-1-pyridin-4-ylethyl]-1,4-diazepane-1-carboxamide
CID 99596800
3-(hydroxymethyl)-N-[(4-methylphenyl)-phenylmethyl]piperidine-1-carboxamide
CID 110882604
1-(methoxymethyl)-N-[(4-methylphenyl)-pyridin-4-ylmethyl]cyclobutane-1-carboxamide
CID 50965643

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide?
The IUPAC name of N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide (CID 121498350) is N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide is Cc1ccc(C(NC(=O)N2CCCCCC2)c2ccncc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide?
The InChIKey is JBCFJFPMVBUKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-6-8-17(9-7-16)19(18-10-12-21-13-11-18)22-20(24)23-14-4-2-3-5-15-23/h6-13,19H,2-5,14-15H2,1H3,(H,22,24).
What are the key properties of N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide?
N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-pyridin-4-ylmethyl]azepane-1-carboxamide is sourced from PubChem (CID 121498350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).