N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

C35H47N3O2 — CID 11642380

IUPACN-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(OC)c3)cc2)C2CCN(CCC(C)C)CC2)nc1
InChIInChI=1S/C35H47N3O2/c1-5-6-7-9-28-14-17-34(36-25-28)35(39)38(32-19-22-37(23-20-32)21-18-27(2)3)26-29-12-15-30(16-13-29)31-10-8-11-33(24-31)40-4/h8,10-17,24-25,27,32H,5-7,9,18-23,26H2,1-4H3
InChIKeyYGJIGSXXMNCMRE-UHFFFAOYSA-N
MW541.78 g/mol
LogP7.64
Rot. Bonds13

About N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide

N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (PubChem CID 11642380) has the molecular formula C35H47N3O2 and a molecular weight of 541.78 g/mol. Its IUPAC name is N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
PubChem CID11642380
Molecular FormulaC35H47N3O2
Molecular Weight541.78 g/mol
Exact Mass541.37
IUPAC NameN-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(OC)c3)cc2)C2CCN(CCC(C)C)CC2)nc1
InChIInChI=1S/C35H47N3O2/c1-5-6-7-9-28-14-17-34(36-25-28)35(39)38(32-19-22-37(23-20-32)21-18-27(2)3)26-29-12-15-30(16-13-29)31-10-8-11-33(24-31)40-4/h8,10-17,24-25,27,32H,5-7,9,18-23,26H2,1-4H3
InChIKeyYGJIGSXXMNCMRE-UHFFFAOYSA-N
XLogP7.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The IUPAC name of N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide (CID 11642380) is N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The canonical SMILES for N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccc(OC)c3)cc2)C2CCN(CCC(C)C)CC2)nc1.
What is the InChIKey of N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
The InChIKey is YGJIGSXXMNCMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O2/c1-5-6-7-9-28-14-17-34(36-25-28)35(39)38(32-19-22-37(23-20-32)21-18-27(2)3)26-29-12-15-30(16-13-29)31-10-8-11-33(24-31)40-4/h8,10-17,24-25,27,32H,5-7,9,18-23,26H2,1-4H3.
What are the key properties of N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide?
N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide has a molecular weight of 541.78 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide is sourced from PubChem (CID 11642380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).