3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine

C14H19N5O2 — CID 81452206

IUPAC3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
SMILESCCC1CN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCC1N
InChIInChI=1S/C14H19N5O2/c1-2-9-8-18(6-5-11(9)15)14-16-12-4-3-10(19(20)21)7-13(12)17-14/h3-4,7,9,11H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeyPFGFKWNMYWWDCK-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.03
Rot. Bonds3

About 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine

3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine (PubChem CID 81452206) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine.

Molecular Properties

Compound Name3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
PubChem CID81452206
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
SMILESCCC1CN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCC1N
InChIInChI=1S/C14H19N5O2/c1-2-9-8-18(6-5-11(9)15)14-16-12-4-3-10(19(20)21)7-13(12)17-14/h3-4,7,9,11H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeyPFGFKWNMYWWDCK-UHFFFAOYSA-N
XLogP2.03
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
3-ethyl-1-(4-nitro-2-pyridinyl)piperidin-4-amine
CID 81460791
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide
CID 75524530
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 159454094
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine?
The IUPAC name of 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine (CID 81452206) is 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine.
What is the SMILES notation for 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine?
The canonical SMILES for 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine is CCC1CN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCC1N.
What is the InChIKey of 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine?
The InChIKey is PFGFKWNMYWWDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-2-9-8-18(6-5-11(9)15)14-16-12-4-3-10(19(20)21)7-13(12)17-14/h3-4,7,9,11H,2,5-6,8,15H2,1H3,(H,16,17).
What are the key properties of 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine?
3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine has a molecular weight of 289.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine is sourced from PubChem (CID 81452206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).