N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C33H44N6O2 — CID 91039602

About N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 91039602) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 91039602
• Molecular Formula: C33H44N6O2
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.35
• IUPAC Name: N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: C=C(NOC)c1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1
• InChI: InChI=1S/C33H44N6O2/c1-23-11-16-34-21-29(23)22-39(30-9-7-28(8-10-30)26(4)37-41-6)31-14-19-38(20-15-31)25(3)13-18-36-33(40)32-24(2)12-17-35-27(32)5/h7-12,16-17,21,25,31,37H,4,13-15,18-20,22H2,1-3,5-6H3,(H,36,40)
• InChIKey: KGCGXYSVCKQHGB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 91039602) is N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is C=C(NOC)c1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1.

What is the InChIKey of N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is KGCGXYSVCKQHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O2/c1-23-11-16-34-21-29(23)22-39(30-9-7-28(8-10-30)26(4)37-41-6)31-14-19-38(20-15-31)25(3)13-18-36-33(40)32-24(2)12-17-35-27(32)5/h7-12,16-17,21,25,31,37H,4,13-15,18-20,22H2,1-3,5-6H3,(H,36,40).

What are the key properties of N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 556.76 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 91039602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).