N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride

C26H26Cl2N2O3 — CID 142634292

IUPACN-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
SMILESCOc1cc(C(=O)N2CCCCc3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.Cl
InChIInChI=1S/C26H25ClN2O3.ClH/c1-17-7-3-4-9-21(17)25(30)28-22-12-10-19(16-24(22)32-2)26(31)29-14-6-5-8-18-15-20(27)11-13-23(18)29;/h3-4,7,9-13,15-16H,5-6,8,14H2,1-2H3,(H,28,30);1H
InChIKeyKRBHRYPAWLUOCX-UHFFFAOYSA-N
MW485.41 g/mol
LogP6.31
Rot. Bonds4

About N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride

N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride (PubChem CID 142634292) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
PubChem CID142634292
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC NameN-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
SMILESCOc1cc(C(=O)N2CCCCc3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.Cl
InChIInChI=1S/C26H25ClN2O3.ClH/c1-17-7-3-4-9-21(17)25(30)28-22-12-10-19(16-24(22)32-2)26(31)29-14-6-5-8-18-15-20(27)11-13-23(18)29;/h3-4,7,9-13,15-16H,5-6,8,14H2,1-2H3,(H,28,30);1H
InChIKeyKRBHRYPAWLUOCX-UHFFFAOYSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride with MolForge

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Related Compounds

[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride
CID 70064564
2-methyl-N-[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 18919724
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70064171
N-[4-[5-(dimethylamino)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70063061
methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate
CID 142567480
[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate
CID 70064127
2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid
CID 22903534
N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 70061668
N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide
CID 22903535
N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride
CID 18378691
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
3,4-dihydro-2H-quinolin-1-yl-(3-methoxy-4-methylphenyl)methanone
CID 51229053

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride?
The IUPAC name of N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride (CID 142634292) is N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride is COc1cc(C(=O)N2CCCCc3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.Cl.
What is the InChIKey of N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride?
The InChIKey is KRBHRYPAWLUOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3.ClH/c1-17-7-3-4-9-21(17)25(30)28-22-12-10-19(16-24(22)32-2)26(31)29-14-6-5-8-18-15-20(27)11-13-23(18)29;/h3-4,7,9-13,15-16H,5-6,8,14H2,1-2H3,(H,28,30);1H.
What are the key properties of N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride?
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride has a molecular weight of 485.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 142634292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).