N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

C28H31N3O3 — CID 70064604

IUPACN-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(OC)cc21
InChIInChI=1S/C28H31N3O3/c1-18-8-5-6-9-22(18)27(32)30-20-11-13-23(19(2)16-20)28(33)31-15-7-10-25(29-3)24-17-21(34-4)12-14-26(24)31/h5-6,8-9,11-14,16-17,25,29H,7,10,15H2,1-4H3,(H,30,32)
InChIKeyIAKIPEWELSGTLY-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.27
Rot. Bonds5

About N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide

N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (PubChem CID 70064604) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
PubChem CID70064604
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(OC)cc21
InChIInChI=1S/C28H31N3O3/c1-18-8-5-6-9-22(18)27(32)30-20-11-13-23(19(2)16-20)28(33)31-15-7-10-25(29-3)24-17-21(34-4)12-14-26(24)31/h5-6,8-9,11-14,16-17,25,29H,7,10,15H2,1-4H3,(H,30,32)
InChIKeyIAKIPEWELSGTLY-UHFFFAOYSA-N
XLogP5.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide with MolForge

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Related Compounds

[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 59138469
[7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 70313207
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-[7-chloro-5-(5-phenoxypentylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 170942369
N-[4-[6-chloro-4-(methylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2-methylbenzamide
CID 57135530
N-[4-[5-(dimethylamino)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70063061
N-[4-[7-chloro-5-[hydroxy(methoxy)phosphinothioyl]oxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 16755333
N-[4-[7-chloro-5-[3-(methylamino)-1,3-dioxoprop-1-en-2-yl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 54523199
N-[4-(7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
CID 131667982
2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
CID 67043076
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
CID 58214882
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium
CID 159421547

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide (CID 70064604) is N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is CNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(OC)cc21.
What is the InChIKey of N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The InChIKey is IAKIPEWELSGTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-18-8-5-6-9-22(18)27(32)30-20-11-13-23(19(2)16-20)28(33)31-15-7-10-25(29-3)24-17-21(34-4)12-14-26(24)31/h5-6,8-9,11-14,16-17,25,29H,7,10,15H2,1-4H3,(H,30,32).
What are the key properties of N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide?
N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide has a molecular weight of 457.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 70064604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).