6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile

C18H19N5O2 — CID 133286761

IUPAC6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(NC2CCN(c3ccc(C#N)cn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-13-10-16(3-4-17(13)23(24)25)21-15-6-8-22(9-7-15)18-5-2-14(11-19)12-20-18/h2-5,10,12,15,21H,6-9H2,1H3
InChIKeyJSHXGOQQKHAWTI-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.25
Rot. Bonds4

About 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile

6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 133286761) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID133286761
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(NC2CCN(c3ccc(C#N)cn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-13-10-16(3-4-17(13)23(24)25)21-15-6-8-22(9-7-15)18-5-2-14(11-19)12-20-18/h2-5,10,12,15,21H,6-9H2,1H3
InChIKeyJSHXGOQQKHAWTI-UHFFFAOYSA-N
XLogP3.25
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.25
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

6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
CID 133286740
6-[4-[(3,6-dimethylpyrazin-2-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 133469882
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
6-[4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 133286798
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329
6-[4-(quinolin-2-ylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 133286840
6-[4-[(2-methylphenyl)methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 119110757
1-(5-cyano-2-pyridinyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 16588037
6-[4-[(4-fluoro-3-methylphenyl)methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 119122036

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile (CID 133286761) is 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile is Cc1cc(NC2CCN(c3ccc(C#N)cn3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JSHXGOQQKHAWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-13-10-16(3-4-17(13)23(24)25)21-15-6-8-22(9-7-15)18-5-2-14(11-19)12-20-18/h2-5,10,12,15,21H,6-9H2,1H3.
What are the key properties of 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 133286761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).