N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C26H26ClN3O2 — CID 20943959

IUPACN-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)NCc1ccccc1Cl
InChIInChI=1S/C26H26ClN3O2/c27-23-10-3-1-9-21(23)18-28-25(31)17-19-12-14-22(15-13-19)29-26(32)30-16-6-5-8-20-7-2-4-11-24(20)30/h1-4,7,9-15H,5-6,8,16-18H2,(H,28,31)(H,29,32)
InChIKeyZRSRYFJVFDIXCP-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.57
Rot. Bonds5

About N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 20943959) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID20943959
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC NameN-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)NCc1ccccc1Cl
InChIInChI=1S/C26H26ClN3O2/c27-23-10-3-1-9-21(23)18-28-25(31)17-19-12-14-22(15-13-19)29-26(32)30-16-6-5-8-20-7-2-4-11-24(20)30/h1-4,7,9-15H,5-6,8,16-18H2,(H,28,31)(H,29,32)
InChIKeyZRSRYFJVFDIXCP-UHFFFAOYSA-N
XLogP5.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide with MolForge

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Related Compounds

N-[4-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20944044
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-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
N-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20944006
N-(naphthalen-1-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69223792
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943913
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92707737
N-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108962699
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110648111
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943948

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 20943959) is N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)NCc1ccccc1Cl.
What is the InChIKey of N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is ZRSRYFJVFDIXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c27-23-10-3-1-9-21(23)18-28-25(31)17-19-12-14-22(15-13-19)29-26(32)30-16-6-5-8-20-7-2-4-11-24(20)30/h1-4,7,9-15H,5-6,8,16-18H2,(H,28,31)(H,29,32).
What are the key properties of N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 20943959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).