3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid

C16H19N3O2 — CID 63921664

IUPAC3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
SMILESO=C(O)C(Cn1cnc2ccccc21)(NC1CC1)C1CC1
InChIInChI=1S/C16H19N3O2/c20-15(21)16(11-5-6-11,18-12-7-8-12)9-19-10-17-13-3-1-2-4-14(13)19/h1-4,10-12,18H,5-9H2,(H,20,21)
InChIKeyMZGKTZAWMNDBFW-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.02
Rot. Bonds6

About 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid

3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid (PubChem CID 63921664) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
PubChem CID63921664
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
SMILESO=C(O)C(Cn1cnc2ccccc21)(NC1CC1)C1CC1
InChIInChI=1S/C16H19N3O2/c20-15(21)16(11-5-6-11,18-12-7-8-12)9-19-10-17-13-3-1-2-4-14(13)19/h1-4,10-12,18H,5-9H2,(H,20,21)
InChIKeyMZGKTZAWMNDBFW-UHFFFAOYSA-N
XLogP2.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid (CID 63921664) is 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid is O=C(O)C(Cn1cnc2ccccc21)(NC1CC1)C1CC1.
What is the InChIKey of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
The InChIKey is MZGKTZAWMNDBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15(21)16(11-5-6-11,18-12-7-8-12)9-19-10-17-13-3-1-2-4-14(13)19/h1-4,10-12,18H,5-9H2,(H,20,21).
What are the key properties of 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid?
3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid is sourced from PubChem (CID 63921664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).