N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

C28H29N3O5 — CID 69282780

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCOc1ccc(CNC(=O)C(C)C(=O)NC2C(=O)N(C)c3ccccc3-c3ccccc32)cc1OC
InChIInChI=1S/C28H29N3O5/c1-17(26(32)29-16-18-13-14-23(35-3)24(15-18)36-4)27(33)30-25-21-11-6-5-9-19(21)20-10-7-8-12-22(20)31(2)28(25)34/h5-15,17,25H,16H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyIFBHQKKKJKAVFQ-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.46
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (PubChem CID 69282780) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
PubChem CID69282780
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCOc1ccc(CNC(=O)C(C)C(=O)NC2C(=O)N(C)c3ccccc3-c3ccccc32)cc1OC
InChIInChI=1S/C28H29N3O5/c1-17(26(32)29-16-18-13-14-23(35-3)24(15-18)36-4)27(33)30-25-21-11-6-5-9-19(21)20-10-7-8-12-22(20)31(2)28(25)34/h5-15,17,25H,16H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyIFBHQKKKJKAVFQ-UHFFFAOYSA-N
XLogP3.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762
N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 10027334
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide
CID 69284253
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503
N-[(3,4-dimethoxyphenyl)methyl]-N'-[(3R)-2-oxo-1-propan-2-yl-3H-indol-3-yl]oxamide
CID 41009071
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 90908417
2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
CID 10480777
[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
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate
CID 11374519
2-methoxy-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 11386178
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide
CID 69280684

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (CID 69282780) is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is COc1ccc(CNC(=O)C(C)C(=O)NC2C(=O)N(C)c3ccccc3-c3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The InChIKey is IFBHQKKKJKAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-17(26(32)29-16-18-13-14-23(35-3)24(15-18)36-4)27(33)30-25-21-11-6-5-9-19(21)20-10-7-8-12-22(20)31(2)28(25)34/h5-15,17,25H,16H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide has a molecular weight of 487.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is sourced from PubChem (CID 69282780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).