(5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride

C25H27ClN2O — CID 69248348

IUPAC(5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
SMILESC[C@@H]1CNCCc2ccc(C(=O)NCc3ccc(-c4ccccc4)cc3)cc21.Cl
InChIInChI=1S/C25H26N2O.ClH/c1-18-16-26-14-13-22-11-12-23(15-24(18)22)25(28)27-17-19-7-9-21(10-8-19)20-5-3-2-4-6-20;/h2-12,15,18,26H,13-14,16-17H2,1H3,(H,27,28);1H/t18-;/m1./s1
InChIKeyIWCNDJIIKRYABK-GMUIIQOCSA-N
MW406.96 g/mol
LogP4.95
Rot. Bonds4

About (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride

(5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride (PubChem CID 69248348) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
PubChem CID69248348
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name(5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
SMILESC[C@@H]1CNCCc2ccc(C(=O)NCc3ccc(-c4ccccc4)cc3)cc21.Cl
InChIInChI=1S/C25H26N2O.ClH/c1-18-16-26-14-13-22-11-12-23(15-24(18)22)25(28)27-17-19-7-9-21(10-8-19)20-5-3-2-4-6-20;/h2-12,15,18,26H,13-14,16-17H2,1H3,(H,27,28);1H/t18-;/m1./s1
InChIKeyIWCNDJIIKRYABK-GMUIIQOCSA-N
XLogP4.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 11300878
(5S)-5-methyl-N-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 69247574
(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride
CID 69248812
5-methyl-7-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11310932
(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
CID 91212770
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
(5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 59649507
(5S)-N-[(4-fluorophenyl)methyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine;hydrochloride
CID 69247722
N-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
CID 114332238
N-benzyl-3-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 117087146
N-benzyl-3-(4-carbamoylphenyl)benzamide
CID 117092674
N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
CID 145315152

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride?
The IUPAC name of (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride (CID 69248348) is (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride?
The canonical SMILES for (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride is C[C@@H]1CNCCc2ccc(C(=O)NCc3ccc(-c4ccccc4)cc3)cc21.Cl.
What is the InChIKey of (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride?
The InChIKey is IWCNDJIIKRYABK-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H26N2O.ClH/c1-18-16-26-14-13-22-11-12-23(15-24(18)22)25(28)27-17-19-7-9-21(10-8-19)20-5-3-2-4-6-20;/h2-12,15,18,26H,13-14,16-17H2,1H3,(H,27,28);1H/t18-;/m1./s1.
What are the key properties of (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride?
(5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 69248348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).