N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide

C33H41N6O2+ — CID 143065508

IUPACN-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
SMILES[H]/N=C(\C)c1ccc(N(Cc2cccc(C#N)c2)C2CCN(C(C)CCNC(=O)c3c(C)cc[n+](O)c3C)CC2)cc1
InChIInChI=1S/C33H40N6O2/c1-23-13-19-39(41)26(4)32(23)33(40)36-16-12-24(2)37-17-14-31(15-18-37)38(22-28-7-5-6-27(20-28)21-34)30-10-8-29(9-11-30)25(3)35/h5-11,13,19-20,24,31,35H,12,14-18,22H2,1-4H3,(H-,36,40,41)/p+1/b35-25+
InChIKeySHJXNAVKTMOKFS-KVQDIILNSA-O
MW553.73 g/mol
LogP4.77
Rot. Bonds10

About N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide

N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide (PubChem CID 143065508) has the molecular formula C33H41N6O2+ and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
PubChem CID143065508
Molecular FormulaC33H41N6O2+
Molecular Weight553.73 g/mol
Exact Mass553.33
IUPAC NameN-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
SMILES[H]/N=C(\C)c1ccc(N(Cc2cccc(C#N)c2)C2CCN(C(C)CCNC(=O)c3c(C)cc[n+](O)c3C)CC2)cc1
InChIInChI=1S/C33H40N6O2/c1-23-13-19-39(41)26(4)32(23)33(40)36-16-12-24(2)37-17-14-31(15-18-37)38(22-28-7-5-6-27(20-28)21-34)30-10-8-29(9-11-30)25(3)35/h5-11,13,19-20,24,31,35H,12,14-18,22H2,1-4H3,(H-,36,40,41)/p+1/b35-25+
InChIKeySHJXNAVKTMOKFS-KVQDIILNSA-O
XLogP4.77
TPSA107.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide (CID 143065508) is N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide is [H]/N=C(\C)c1ccc(N(Cc2cccc(C#N)c2)C2CCN(C(C)CCNC(=O)c3c(C)cc[n+](O)c3C)CC2)cc1.
What is the InChIKey of N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide?
The InChIKey is SHJXNAVKTMOKFS-KVQDIILNSA-O. The full InChI is InChI=1S/C33H40N6O2/c1-23-13-19-39(41)26(4)32(23)33(40)36-16-12-24(2)37-17-14-31(15-18-37)38(22-28-7-5-6-27(20-28)21-34)30-10-8-29(9-11-30)25(3)35/h5-11,13,19-20,24,31,35H,12,14-18,22H2,1-4H3,(H-,36,40,41)/p+1/b35-25+.
What are the key properties of N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide?
N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 143065508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).