N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide

C29H33N3O3 — CID 70064171

IUPACN-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(C(=O)N2CCCC(N(C)C)c3cc(C)ccc32)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C29H33N3O3/c1-19-12-15-26-23(17-19)25(31(3)4)11-8-16-32(26)29(34)21-13-14-24(27(18-21)35-5)30-28(33)22-10-7-6-9-20(22)2/h6-7,9-10,12-15,17-18,25H,8,11,16H2,1-5H3,(H,30,33)
InChIKeyYHCCMGZPPKMAMH-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.61
Rot. Bonds5

About N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide

N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide (PubChem CID 70064171) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
PubChem CID70064171
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
SMILESCOc1cc(C(=O)N2CCCC(N(C)C)c3cc(C)ccc32)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C29H33N3O3/c1-19-12-15-26-23(17-19)25(31(3)4)11-8-16-32(26)29(34)21-13-14-24(27(18-21)35-5)30-28(33)22-10-7-6-9-20(22)2/h6-7,9-10,12-15,17-18,25H,8,11,16H2,1-5H3,(H,30,33)
InChIKeyYHCCMGZPPKMAMH-UHFFFAOYSA-N
XLogP5.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[5-(dimethylamino)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70063061
N-[4-[5-[ethyl(methyl)amino]-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70064160
[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
N-[4-[(5R)-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 51397025
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 139635096
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-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide
CID 18917251
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetate
CID 10743970
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 10837161

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide (CID 70064171) is N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide is COc1cc(C(=O)N2CCCC(N(C)C)c3cc(C)ccc32)ccc1NC(=O)c1ccccc1C.
What is the InChIKey of N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide?
The InChIKey is YHCCMGZPPKMAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19-12-15-26-23(17-19)25(31(3)4)11-8-16-32(26)29(34)21-13-14-24(27(18-21)35-5)30-28(33)22-10-7-6-9-20(22)2/h6-7,9-10,12-15,17-18,25H,8,11,16H2,1-5H3,(H,30,33).
What are the key properties of N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide?
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide has a molecular weight of 471.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 70064171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).