2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide

C28H28N4O3 — CID 69280684

IUPAC2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide
SMILESCc1cccc(CNC(=O)C(C)C(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C28H28N4O3/c1-18-10-9-11-20(16-18)17-29-26(33)19(2)27(34)31-25-28(35)32(3)23-15-8-7-14-22(23)24(30-25)21-12-5-4-6-13-21/h4-16,19,25H,17H2,1-3H3,(H,29,33)(H,31,34)
InChIKeyUOOOGSJQFGCVAA-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.20
Rot. Bonds6

About 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide

2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide (PubChem CID 69280684) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide.

Molecular Properties

Compound Name2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide
PubChem CID69280684
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide
SMILESCc1cccc(CNC(=O)C(C)C(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C28H28N4O3/c1-18-10-9-11-20(16-18)17-29-26(33)19(2)27(34)31-25-28(35)32(3)23-15-8-7-14-22(23)24(30-25)21-12-5-4-6-13-21/h4-16,19,25H,17H2,1-3H3,(H,29,33)(H,31,34)
InChIKeyUOOOGSJQFGCVAA-UHFFFAOYSA-N
XLogP3.20
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 69284276
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70144574
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide
CID 174400819
N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide
CID 10460315
3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10481040

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide?
The IUPAC name of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide (CID 69280684) is 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide.
What is the SMILES notation for 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide?
The canonical SMILES for 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide is Cc1cccc(CNC(=O)C(C)C(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide?
The InChIKey is UOOOGSJQFGCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-18-10-9-11-20(16-18)17-29-26(33)19(2)27(34)31-25-28(35)32(3)23-15-8-7-14-22(23)24(30-25)21-12-5-4-6-13-21/h4-16,19,25H,17H2,1-3H3,(H,29,33)(H,31,34).
What are the key properties of 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide?
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide has a molecular weight of 468.56 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide is sourced from PubChem (CID 69280684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).