4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid

C15H20N2O2 — CID 69089179

IUPAC4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCN(C3CC3)CC2)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)12-2-4-13(5-3-12)16-8-1-9-17(11-10-16)14-6-7-14/h2-5,14H,1,6-11H2,(H,18,19)
InChIKeyRQNHPIXDQQHJNV-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.06
Rot. Bonds3

About 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid

4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 69089179) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
PubChem CID69089179
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCN(C3CC3)CC2)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)12-2-4-13(5-3-12)16-8-1-9-17(11-10-16)14-6-7-14/h2-5,14H,1,6-11H2,(H,18,19)
InChIKeyRQNHPIXDQQHJNV-UHFFFAOYSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid (CID 69089179) is 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid is O=C(O)c1ccc(N2CCCN(C3CC3)CC2)cc1.
What is the InChIKey of 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is RQNHPIXDQQHJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)12-2-4-13(5-3-12)16-8-1-9-17(11-10-16)14-6-7-14/h2-5,14H,1,6-11H2,(H,18,19).
What are the key properties of 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid?
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 69089179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).