3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide

C25H28N4O3 — CID 22135301

IUPAC3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H28N4O3/c1-4-11-18(22(26)30)17(5-2)24(31)28-23-25(32)29(3)20-15-10-9-14-19(20)21(27-23)16-12-7-6-8-13-16/h4,6-10,12-15,17-18,23H,1,5,11H2,2-3H3,(H2,26,30)(H,28,31)
InChIKeyAWFXVVBONWRDSU-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.65
Rot. Bonds8

About 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide

3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide (PubChem CID 22135301) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
PubChem CID22135301
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H28N4O3/c1-4-11-18(22(26)30)17(5-2)24(31)28-23-25(32)29(3)20-15-10-9-14-19(20)21(27-23)16-12-7-6-8-13-16/h4,6-10,12-15,17-18,23H,1,5,11H2,2-3H3,(H2,26,30)(H,28,31)
InChIKeyAWFXVVBONWRDSU-UHFFFAOYSA-N
XLogP2.65
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831
(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 161334998
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
(2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 23376859
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69066764
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 158907466
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
(2S,3R)-N'-[2-oxo-5-phenyl-1-(tritritiomethyl)-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66551082
N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 54151971

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide?
The IUPAC name of 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide (CID 22135301) is 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide?
The canonical SMILES for 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)C(CC)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide?
The InChIKey is AWFXVVBONWRDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-4-11-18(22(26)30)17(5-2)24(31)28-23-25(32)29(3)20-15-10-9-14-19(20)21(27-23)16-12-7-6-8-13-16/h4,6-10,12-15,17-18,23H,1,5,11H2,2-3H3,(H2,26,30)(H,28,31).
What are the key properties of 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide?
3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide has a molecular weight of 432.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 22135301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).