3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid

C14H20N2O2 — CID 84633195

IUPAC3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)N(CCC(=O)O)CCCN2
InChIInChI=1S/C14H20N2O2/c1-10-8-11(2)14-12(9-10)16(6-3-5-15-14)7-4-13(17)18/h8-9,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyFWNCJISDGMALFD-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.40
Rot. Bonds3

About 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid

3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid (PubChem CID 84633195) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
PubChem CID84633195
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)N(CCC(=O)O)CCCN2
InChIInChI=1S/C14H20N2O2/c1-10-8-11(2)14-12(9-10)16(6-3-5-15-14)7-4-13(17)18/h8-9,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyFWNCJISDGMALFD-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84645488
3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84642307
3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84646217
3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
CID 4741828
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627555
3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82502021
2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid
CID 84635488
3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84642291
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
CID 64852380
3-(5,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-ol
CID 110928546
3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641470

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid (CID 84633195) is 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid is Cc1cc(C)c2c(c1)N(CCC(=O)O)CCCN2.
What is the InChIKey of 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
The InChIKey is FWNCJISDGMALFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-8-11(2)14-12(9-10)16(6-3-5-15-14)7-4-13(17)18/h8-9,15H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 84633195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).