3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid

C16H24N2O2 — CID 84642291

IUPAC3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCC(C)c1ccc2c(c1)N(CCC(=O)O)CCCN2C
InChIInChI=1S/C16H24N2O2/c1-12(2)13-5-6-14-15(11-13)18(10-7-16(19)20)9-4-8-17(14)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyGLHLAIZVWICRQB-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.93
Rot. Bonds4

About 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid

3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid (PubChem CID 84642291) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid
PubChem CID84642291
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCC(C)c1ccc2c(c1)N(CCC(=O)O)CCCN2C
InChIInChI=1S/C16H24N2O2/c1-12(2)13-5-6-14-15(11-13)18(10-7-16(19)20)9-4-8-17(14)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyGLHLAIZVWICRQB-UHFFFAOYSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid with MolForge

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Related Compounds

1,4-dimethyl-6-propan-2-yl-2,3-dihydroquinoxaline
CID 58398104
2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
CID 84627799
2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
CID 84633183
1,3-dimethyl-5-propan-2-yl-2H-benzimidazole
CID 134492411
2-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanamine
CID 84629586
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
7-oxo-7-(6-propan-2-yl-2,3-dihydroindol-1-yl)heptanoic acid
CID 171647835
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
CID 119994278
2-methyl-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 43538734
3-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
CID 84635075
1-ethyl-4-methyl-7-propan-2-yl-3H-quinoxalin-2-one
CID 153308057

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid (CID 84642291) is 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid is CC(C)c1ccc2c(c1)N(CCC(=O)O)CCCN2C.
What is the InChIKey of 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid?
The InChIKey is GLHLAIZVWICRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)13-5-6-14-15(11-13)18(10-7-16(19)20)9-4-8-17(14)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid?
3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid is sourced from PubChem (CID 84642291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).