N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide

C22H25N3O3 — CID 152568719

IUPACN-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide
SMILESCCC(C)C(=O)N(CO)C1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C22H25N3O3/c1-4-15(2)21(27)25(14-26)20-22(28)24(3)18-13-9-8-12-17(18)19(23-20)16-10-6-5-7-11-16/h5-13,15,20,26H,4,14H2,1-3H3
InChIKeyYRAJMLNQKCPDOA-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.65
Rot. Bonds5

About N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide

N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide (PubChem CID 152568719) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide
PubChem CID152568719
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide
SMILESCCC(C)C(=O)N(CO)C1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C22H25N3O3/c1-4-15(2)21(27)25(14-26)20-22(28)24(3)18-13-9-8-12-17(18)19(23-20)16-10-6-5-7-11-16/h5-13,15,20,26H,4,14H2,1-3H3
InChIKeyYRAJMLNQKCPDOA-UHFFFAOYSA-N
XLogP2.65
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid
CID 18649315
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea
CID 22367917
(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101375787
1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 18644872
ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 159638396
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
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
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605

Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide?
The IUPAC name of N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide (CID 152568719) is N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide.
What is the SMILES notation for N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide?
The canonical SMILES for N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide is CCC(C)C(=O)N(CO)C1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide?
The InChIKey is YRAJMLNQKCPDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-15(2)21(27)25(14-26)20-22(28)24(3)18-13-9-8-12-17(18)19(23-20)16-10-6-5-7-11-16/h5-13,15,20,26H,4,14H2,1-3H3.
What are the key properties of N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide?
N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide has a molecular weight of 379.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide is sourced from PubChem (CID 152568719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).