N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide

C22H28N2O — CID 53096340

IUPACN-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H28N2O/c1-16-8-10-19(11-9-16)21-7-5-4-6-12-24(21)22(25)23-20-14-17(2)13-18(3)15-20/h8-11,13-15,21H,4-7,12H2,1-3H3,(H,23,25)
InChIKeyAKOKJZWKIMTGNR-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.76
Rot. Bonds2

About N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide

N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide (PubChem CID 53096340) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
PubChem CID53096340
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC NameN-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H28N2O/c1-16-8-10-19(11-9-16)21-7-5-4-6-12-24(21)22(25)23-20-14-17(2)13-18(3)15-20/h8-11,13-15,21H,4-7,12H2,1-3H3,(H,23,25)
InChIKeyAKOKJZWKIMTGNR-UHFFFAOYSA-N
XLogP5.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-(2-chlorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076743
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096328
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076835
ethyl 2-[4-[[2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate
CID 47002038
ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate
CID 93076746
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
(2S)-N-(2-bromophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856141

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide (CID 53096340) is N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide is Cc1ccc(C2CCCCCN2C(=O)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The InChIKey is AKOKJZWKIMTGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-16-8-10-19(11-9-16)21-7-5-4-6-12-24(21)22(25)23-20-14-17(2)13-18(3)15-20/h8-11,13-15,21H,4-7,12H2,1-3H3,(H,23,25).
What are the key properties of N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 53096340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).