6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine

C16H24ClN5 — CID 90934037

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine
SMILESCC(C)Cn1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21
InChIInChI=1S/C16H24ClN5/c1-11(2)10-22-15-9-13(18)12(17)8-14(15)19-16(22)21-6-4-20(3)5-7-21/h8-9,11H,4-7,10,18H2,1-3H3
InChIKeyLCVSVQAMPLVYAP-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.68
Rot. Bonds3

About 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine

6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine (PubChem CID 90934037) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine
PubChem CID90934037
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine
SMILESCC(C)Cn1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21
InChIInChI=1S/C16H24ClN5/c1-11(2)10-22-15-9-13(18)12(17)8-14(15)19-16(22)21-6-4-20(3)5-7-21/h8-9,11H,4-7,10,18H2,1-3H3
InChIKeyLCVSVQAMPLVYAP-UHFFFAOYSA-N
XLogP2.68
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine (CID 90934037) is 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine is CC(C)Cn1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine?
The InChIKey is LCVSVQAMPLVYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5/c1-11(2)10-22-15-9-13(18)12(17)8-14(15)19-16(22)21-6-4-20(3)5-7-21/h8-9,11H,4-7,10,18H2,1-3H3.
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine has a molecular weight of 321.86 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)benzimidazol-5-amine is sourced from PubChem (CID 90934037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).