2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile

C19H20N4O3 — CID 133464979

IUPAC2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCOc1cccc(CC2CCN(c3nccc(C#N)c3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H20N4O3/c1-26-17-4-2-3-15(12-17)11-14-6-9-22(10-7-14)19-18(23(24)25)16(13-20)5-8-21-19/h2-5,8,12,14H,6-7,9-11H2,1H3
InChIKeyDGIBFEZSGDAQSS-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile

2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 133464979) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
PubChem CID133464979
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCOc1cccc(CC2CCN(c3nccc(C#N)c3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H20N4O3/c1-26-17-4-2-3-15(12-17)11-14-6-9-22(10-7-14)19-18(23(24)25)16(13-20)5-8-21-19/h2-5,8,12,14H,6-7,9-11H2,1H3
InChIKeyDGIBFEZSGDAQSS-UHFFFAOYSA-N
XLogP3.33
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

2-(3-aminopyrrolidin-1-yl)-3-nitropyridine-4-carbonitrile
CID 82813337
2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133464882
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 82812928
2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 82813658
2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 97226167
5-chloro-6-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 133464880
2-(4-amino-3-methylpiperidin-1-yl)-3-nitropyridine-4-carbonitrile
CID 82812818
4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
2-[4-(3-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 122136129
2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 133497686
3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 75517737
2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 133464861

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile (CID 133464979) is 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile is COc1cccc(CC2CCN(c3nccc(C#N)c3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is DGIBFEZSGDAQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-17-4-2-3-15(12-17)11-14-6-9-22(10-7-14)19-18(23(24)25)16(13-20)5-8-21-19/h2-5,8,12,14H,6-7,9-11H2,1H3.
What are the key properties of 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 133464979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).