ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate

C24H30N2O3 — CID 93076746

IUPACethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H30N2O3/c1-3-29-23(27)17-19-10-14-21(15-11-19)25-24(28)26-16-6-4-5-7-22(26)20-12-8-18(2)9-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyGVQCEOJEVJMBCO-JOCHJYFZSA-N
MW394.52 g/mol
LogP5.25
Rot. Bonds5

About ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate (PubChem CID 93076746) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate
PubChem CID93076746
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nameethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H30N2O3/c1-3-29-23(27)17-19-10-14-21(15-11-19)25-24(28)26-16-6-4-5-7-22(26)20-12-8-18(2)9-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyGVQCEOJEVJMBCO-JOCHJYFZSA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-[[2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate
CID 47002038
N-(4-ethoxyphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096328
(2S)-N-(4-ethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855939
ethyl 2-[4-[[(2R)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 95070797
N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096340
ethyl 2-[4-[[(2R)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 92732729
ethyl 2-[1-[[(2R)-2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 93072962
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
(2R)-N-(2-chlorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076743
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate (CID 93076746) is ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate?
The InChIKey is GVQCEOJEVJMBCO-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-29-23(27)17-19-10-14-21(15-11-19)25-24(28)26-16-6-4-5-7-22(26)20-12-8-18(2)9-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,25,28)/t22-/m1/s1.
What are the key properties of ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate has a molecular weight of 394.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2R)-2-(4-methylphenyl)azepane-1-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 93076746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).