N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C27H29N3O2 — CID 46338629

IUPACN-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCc1cccc(CCNC(=O)c2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1
InChIInChI=1S/C27H29N3O2/c1-20-7-6-8-21(19-20)16-17-28-26(31)23-12-14-24(15-13-23)29-27(32)30-18-5-4-10-22-9-2-3-11-25(22)30/h2-3,6-9,11-15,19H,4-5,10,16-18H2,1H3,(H,28,31)(H,29,32)
InChIKeyUGLWIJXLUIPDQM-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.34
Rot. Bonds5

About N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 46338629) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID46338629
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCc1cccc(CCNC(=O)c2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1
InChIInChI=1S/C27H29N3O2/c1-20-7-6-8-21(19-20)16-17-28-26(31)23-12-14-24(15-13-23)29-27(32)30-18-5-4-10-22-9-2-3-11-25(22)30/h2-3,6-9,11-15,19H,4-5,10,16-18H2,1H3,(H,28,31)(H,29,32)
InChIKeyUGLWIJXLUIPDQM-UHFFFAOYSA-N
XLogP5.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338580
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943944
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943913
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(3-methylphenyl)methyl]benzamide
CID 109046889
N-[4-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92749456
N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92749457
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112996355
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
4-(2,3-dihydroindole-1-carbonyl)-N-(2-phenylethyl)benzamide
CID 109047845
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943948
N-[4-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20944044

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 46338629) is N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is Cc1cccc(CCNC(=O)c2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is UGLWIJXLUIPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-7-6-8-21(19-20)16-17-28-26(31)23-12-14-24(15-13-23)29-27(32)30-18-5-4-10-22-9-2-3-11-25(22)30/h2-3,6-9,11-15,19H,4-5,10,16-18H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 46338629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).