N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide

C21H25N3O2 — CID 126791495

IUPACN-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide
SMILESCC(C)CNC(=O)c1cccc(CN2CCC(=O)Nc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-15(2)13-22-21(26)17-7-5-6-16(12-17)14-24-11-10-20(25)23-18-8-3-4-9-19(18)24/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXFLNJFXBYLHJDK-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.42
Rot. Bonds5

About N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide

N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide (PubChem CID 126791495) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide
PubChem CID126791495
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide
SMILESCC(C)CNC(=O)c1cccc(CN2CCC(=O)Nc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-15(2)13-22-21(26)17-7-5-6-16(12-17)14-24-11-10-20(25)23-18-8-3-4-9-19(18)24/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXFLNJFXBYLHJDK-UHFFFAOYSA-N
XLogP3.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide
CID 136518363
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 111123246
N,3-bis(2-methylpropyl)benzamide
CID 176945198
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46055817
N-(3-methylbutyl)-3-(piperazin-1-ylmethyl)benzamide
CID 82166284
3-(morpholin-4-ylmethyl)-N-[(2R)-2-phenylpropyl]benzamide
CID 95237190
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 87025907
N-[2-(methylamino)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 120827373
3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 59387439
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzamide
CID 115311326
N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119997738
3-[[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 126806827

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide?
The IUPAC name of N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide (CID 126791495) is N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide.
What is the SMILES notation for N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide?
The canonical SMILES for N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide is CC(C)CNC(=O)c1cccc(CN2CCC(=O)Nc3ccccc32)c1.
What is the InChIKey of N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide?
The InChIKey is XFLNJFXBYLHJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15(2)13-22-21(26)17-7-5-6-16(12-17)14-24-11-10-20(25)23-18-8-3-4-9-19(18)24/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide?
N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide has a molecular weight of 351.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide is sourced from PubChem (CID 126791495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).