N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide

C34H45N3O — CID 10229401

IUPACN-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccnc3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C34H45N3O/c1-4-5-6-8-28-10-16-31(17-11-28)34(38)37(33-19-23-36(24-20-33)22-18-27(2)3)26-29-12-14-30(15-13-29)32-9-7-21-35-25-32/h7,9-17,21,25,27,33H,4-6,8,18-20,22-24,26H2,1-3H3
InChIKeyBECDITWNSOMCMA-UHFFFAOYSA-N
MW511.75 g/mol
LogP7.63
Rot. Bonds12

About N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide

N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide (PubChem CID 10229401) has the molecular formula C34H45N3O and a molecular weight of 511.75 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
PubChem CID10229401
Molecular FormulaC34H45N3O
Molecular Weight511.75 g/mol
Exact Mass511.36
IUPAC NameN-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccnc3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C34H45N3O/c1-4-5-6-8-28-10-16-31(17-11-28)34(38)37(33-19-23-36(24-20-33)22-18-27(2)3)26-29-12-14-30(15-13-29)32-9-7-21-35-25-32/h7,9-17,21,25,27,33H,4-6,8,18-20,22-24,26H2,1-3H3
InChIKeyBECDITWNSOMCMA-UHFFFAOYSA-N
XLogP7.63
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide?
The IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide (CID 10229401) is N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide?
The canonical SMILES for N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccnc3)cc2)C2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide?
The InChIKey is BECDITWNSOMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O/c1-4-5-6-8-28-10-16-31(17-11-28)34(38)37(33-19-23-36(24-20-33)22-18-27(2)3)26-29-12-14-30(15-13-29)32-9-7-21-35-25-32/h7,9-17,21,25,27,33H,4-6,8,18-20,22-24,26H2,1-3H3.
What are the key properties of N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide?
N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide has a molecular weight of 511.75 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide is sourced from PubChem (CID 10229401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).