N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide

C29H34Cl2N4O2 — CID 57402798

IUPACN-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
SMILESCOc1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C29H34Cl2N4O2/c1-21(12-15-33-29(36)28-26(30)18-32-19-27(28)31)34-16-13-24(14-17-34)35(20-22-6-4-3-5-7-22)23-8-10-25(37-2)11-9-23/h3-11,18-19,21,24H,12-17,20H2,1-2H3,(H,33,36)
InChIKeyVKIFWYHMRZAMEW-UHFFFAOYSA-N
MW541.52 g/mol
LogP6.08
Rot. Bonds10

About N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide

N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 57402798) has the molecular formula C29H34Cl2N4O2 and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID57402798
Molecular FormulaC29H34Cl2N4O2
Molecular Weight541.52 g/mol
Exact Mass540.21
IUPAC NameN-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
SMILESCOc1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C29H34Cl2N4O2/c1-21(12-15-33-29(36)28-26(30)18-32-19-27(28)31)34-16-13-24(14-17-34)35(20-22-6-4-3-5-7-22)23-8-10-25(37-2)11-9-23/h3-11,18-19,21,24H,12-17,20H2,1-2H3,(H,33,36)
InChIKeyVKIFWYHMRZAMEW-UHFFFAOYSA-N
XLogP6.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide (CID 57402798) is N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide is COc1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1.
What is the InChIKey of N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is VKIFWYHMRZAMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O2/c1-21(12-15-33-29(36)28-26(30)18-32-19-27(28)31)34-16-13-24(14-17-34)35(20-22-6-4-3-5-7-22)23-8-10-25(37-2)11-9-23/h3-11,18-19,21,24H,12-17,20H2,1-2H3,(H,33,36).
What are the key properties of N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 541.52 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 57402798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).