N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

C26H24ClN3O3 — CID 10027334

IUPACN-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCC(C(=O)NCc1cccc(Cl)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O3/c1-16(24(31)28-15-17-8-7-9-18(27)14-17)25(32)29-23-21-12-4-3-10-19(21)20-11-5-6-13-22(20)30(2)26(23)33/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyAGSBSIAMEONVIK-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.09
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (PubChem CID 10027334) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
PubChem CID10027334
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC NameN-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCC(C(=O)NCc1cccc(Cl)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O3/c1-16(24(31)28-15-17-8-7-9-18(27)14-17)25(32)29-23-21-12-4-3-10-19(21)20-11-5-6-13-22(20)30(2)26(23)33/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyAGSBSIAMEONVIK-UHFFFAOYSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129362768
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide
CID 69284253
(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129392013
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3-propan-2-yloxypropyl)propanediamide
CID 21072538
N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 69284276
(2R)-N-[(3-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2457939
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate
CID 91441527
N-[(4-chlorophenyl)methyl]-N'-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 98209770
N-[(3-fluorophenyl)methyl]-N'-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 51971306
N-benzyl-N'-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 40946997
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (CID 10027334) is N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is CC(C(=O)NCc1cccc(Cl)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The InChIKey is AGSBSIAMEONVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-16(24(31)28-15-17-8-7-9-18(27)14-17)25(32)29-23-21-12-4-3-10-19(21)20-11-5-6-13-22(20)30(2)26(23)33/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide has a molecular weight of 461.95 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is sourced from PubChem (CID 10027334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).