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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Related Compounds

1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole
CID 133445424
5-chloro-1-(1,2,3,4-tetrahydronaphthalen-2-yl)benzimidazol-2-amine
CID 62317084
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
(1S,2R,4R)-4-(2-aminobenzimidazol-1-yl)cyclohexane-1,2-diol
CID 139447792
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
5-(5-chloro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471898
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
CID 122139989
1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-amine
CID 53260727

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).