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

C28H31N3O4 — CID 20943944

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccc(NC(=O)N3CCCCc4ccccc43)c2)cc1OC
InChIInChI=1S/C28H31N3O4/c1-34-25-14-13-20(18-26(25)35-2)15-16-29-27(32)22-10-7-11-23(19-22)30-28(33)31-17-6-5-9-21-8-3-4-12-24(21)31/h3-4,7-8,10-14,18-19H,5-6,9,15-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyBLDBFPPOAOACPP-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.05
Rot. Bonds7

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

N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 20943944) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID20943944
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccc(NC(=O)N3CCCCc4ccccc43)c2)cc1OC
InChIInChI=1S/C28H31N3O4/c1-34-25-14-13-20(18-26(25)35-2)15-16-29-27(32)22-10-7-11-23(19-22)30-28(33)31-17-6-5-9-21-8-3-4-12-24(21)31/h3-4,7-8,10-14,18-19H,5-6,9,15-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyBLDBFPPOAOACPP-UHFFFAOYSA-N
XLogP5.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338629
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92685926
3-(cyclohexanecarbonylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 39899444
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943948
N-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338580
N-(3-hydroxy-4-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69224339
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3-methylbenzamide
CID 17359975
2-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506307
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 113217131
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338632
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 20943944) is N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is COc1ccc(CCNC(=O)c2cccc(NC(=O)N3CCCCc4ccccc43)c2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is BLDBFPPOAOACPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-34-25-14-13-20(18-26(25)35-2)15-16-29-27(32)22-10-7-11-23(19-22)30-28(33)31-17-6-5-9-21-8-3-4-12-24(21)31/h3-4,7-8,10-14,18-19H,5-6,9,15-17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 20943944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).