N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide

C36H40N2O2 — CID 10280148

IUPACN-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C36H40N2O2/c1-2-3-26-40-35-20-18-33(19-21-35)36(39)38(28-30-14-16-32(17-15-30)31-12-8-5-9-13-31)34-22-24-37(25-23-34)27-29-10-6-4-7-11-29/h4-21,34H,2-3,22-28H2,1H3
InChIKeyKFXHIJXBEYHCQC-UHFFFAOYSA-N
MW532.73 g/mol
LogP7.84
Rot. Bonds11

About N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide

N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide (PubChem CID 10280148) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide
PubChem CID10280148
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C36H40N2O2/c1-2-3-26-40-35-20-18-33(19-21-35)36(39)38(28-30-14-16-32(17-15-30)31-12-8-5-9-13-31)34-22-24-37(25-23-34)27-29-10-6-4-7-11-29/h4-21,34H,2-3,22-28H2,1H3
InChIKeyKFXHIJXBEYHCQC-UHFFFAOYSA-N
XLogP7.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.84
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-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide (CID 10280148) is N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide is CCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide?
The InChIKey is KFXHIJXBEYHCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-2-3-26-40-35-20-18-33(19-21-35)36(39)38(28-30-14-16-32(17-15-30)31-12-8-5-9-13-31)34-22-24-37(25-23-34)27-29-10-6-4-7-11-29/h4-21,34H,2-3,22-28H2,1H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide?
N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide has a molecular weight of 532.73 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-butoxy-N-[(4-phenylphenyl)methyl]benzamide is sourced from PubChem (CID 10280148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).