1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone

C18H18N6O3 — CID 86694195

IUPAC1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18N6O3/c25-18(17-21-13-4-1-2-5-14(13)22-17)23-10-7-12(8-11-23)20-16-15(24(26)27)6-3-9-19-16/h1-6,9,12H,7-8,10-11H2,(H,19,20)(H,21,22)
InChIKeyYFVRJNGLZBPCAU-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.58
Rot. Bonds4

About 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone

1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone (PubChem CID 86694195) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
PubChem CID86694195
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18N6O3/c25-18(17-21-13-4-1-2-5-14(13)22-17)23-10-7-12(8-11-23)20-16-15(24(26)27)6-3-9-19-16/h1-6,9,12H,7-8,10-11H2,(H,19,20)(H,21,22)
InChIKeyYFVRJNGLZBPCAU-UHFFFAOYSA-N
XLogP2.58
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone
CID 159318519
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
cyclohexyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 47053881
indol-1-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 139664540
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
3-nitro-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635600
N-(1-methylsulfonylpiperidin-4-yl)-3-nitropyridin-2-amine
CID 18288213
3-nitro-N-[(3S)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635602
1H-benzimidazol-2-yl(piperidin-1-yl)methanone
CID 12620216
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412
4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one
CID 136561957
1H-benzimidazol-2-yl-[4-[3-(2,3-dihydroindol-1-yl)-2-pyridinyl]piperidin-1-yl]methanone
CID 58547341

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone (CID 86694195) is 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone is O=C(c1nc2ccccc2[nH]1)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone?
The InChIKey is YFVRJNGLZBPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-18(17-21-13-4-1-2-5-14(13)22-17)23-10-7-12(8-11-23)20-16-15(24(26)27)6-3-9-19-16/h1-6,9,12H,7-8,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone?
1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone has a molecular weight of 366.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 86694195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).