2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid

C13H18N2O2 — CID 84627799

IUPAC2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)CCCN2C
InChIInChI=1S/C13H18N2O2/c1-10-4-5-11-12(8-10)15(9-13(16)17)7-3-6-14(11)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyRKEVTLRPRHEKAF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.73
Rot. Bonds2

About 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid

2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid (PubChem CID 84627799) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
PubChem CID84627799
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)CCCN2C
InChIInChI=1S/C13H18N2O2/c1-10-4-5-11-12(8-10)15(9-13(16)17)7-3-6-14(11)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyRKEVTLRPRHEKAF-UHFFFAOYSA-N
XLogP1.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
The IUPAC name of 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid (CID 84627799) is 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid is Cc1ccc2c(c1)N(CC(=O)O)CCCN2C.
What is the InChIKey of 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
The InChIKey is RKEVTLRPRHEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-4-5-11-12(8-10)15(9-13(16)17)7-3-6-14(11)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid has a molecular weight of 234.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid is sourced from PubChem (CID 84627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).