1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine

C18H18ClN5O2 — CID 67994264

IUPAC1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine
SMILESNc1nc2ccccc2n1C1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18ClN5O2/c19-12-5-6-16(24(25)26)17(11-12)22-9-7-13(8-10-22)23-15-4-2-1-3-14(15)21-18(23)20/h1-6,11,13H,7-10H2,(H2,20,21)
InChIKeyQYQOYAIEDIJQQU-UHFFFAOYSA-N
MW371.83 g/mol
LogP4.02
Rot. Bonds3

About 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine

1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine (PubChem CID 67994264) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine
PubChem CID67994264
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine
SMILESNc1nc2ccccc2n1C1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18ClN5O2/c19-12-5-6-16(24(25)26)17(11-12)22-9-7-13(8-10-22)23-15-4-2-1-3-14(15)21-18(23)20/h1-6,11,13H,7-10H2,(H2,20,21)
InChIKeyQYQOYAIEDIJQQU-UHFFFAOYSA-N
XLogP4.02
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine?
The IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine (CID 67994264) is 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine is Nc1nc2ccccc2n1C1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine?
The InChIKey is QYQOYAIEDIJQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-12-5-6-16(24(25)26)17(11-12)22-9-7-13(8-10-22)23-15-4-2-1-3-14(15)21-18(23)20/h1-6,11,13H,7-10H2,(H2,20,21).
What are the key properties of 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine?
1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine has a molecular weight of 371.83 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 67994264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).