N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide

C22H28N2O2 — CID 53096328

IUPACN-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCCCC2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-26-20-14-12-19(13-15-20)23-22(25)24-16-6-4-5-7-21(24)18-10-8-17(2)9-11-18/h8-15,21H,3-7,16H2,1-2H3,(H,23,25)
InChIKeyXWTPZMMZFADJJU-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.54
Rot. Bonds4

About N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide

N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide (PubChem CID 53096328) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
PubChem CID53096328
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC NameN-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCCCC2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-26-20-14-12-19(13-15-20)23-22(25)24-16-6-4-5-7-21(24)18-10-8-17(2)9-11-18/h8-15,21H,3-7,16H2,1-2H3,(H,23,25)
InChIKeyXWTPZMMZFADJJU-UHFFFAOYSA-N
XLogP5.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(4-ethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855939
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
2-(4-ethoxyphenyl)-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 86987525
N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096340
1-[(4-ethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182203
(2R)-N-(4-ethoxyphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855796
N-cyclopropyl-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 47127072
[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]urea
CID 46699396
N-(2-bromophenyl)-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 86986350
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
N-(4-ethoxyphenyl)-2-oxo-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 60551873

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide (CID 53096328) is N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide is CCOc1ccc(NC(=O)N2CCCCCC2c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The InChIKey is XWTPZMMZFADJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-26-20-14-12-19(13-15-20)23-22(25)24-16-6-4-5-7-21(24)18-10-8-17(2)9-11-18/h8-15,21H,3-7,16H2,1-2H3,(H,23,25).
What are the key properties of N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 53096328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).