N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide

C39H46N2O3 — CID 10145154

IUPACN-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C39H46N2O3/c1-4-5-7-10-30-13-19-34(20-14-30)39(42)41(36-23-25-40(26-24-36)28-31-11-8-6-9-12-31)29-32-15-17-33(18-16-32)35-21-22-37(43-2)38(27-35)44-3/h6,8-9,11-22,27,36H,4-5,7,10,23-26,28-29H2,1-3H3
InChIKeyLSUBTAYTYKGJSO-UHFFFAOYSA-N
MW590.81 g/mol
LogP8.41
Rot. Bonds13

About N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide

N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide (PubChem CID 10145154) has the molecular formula C39H46N2O3 and a molecular weight of 590.81 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide
PubChem CID10145154
Molecular FormulaC39H46N2O3
Molecular Weight590.81 g/mol
Exact Mass590.35
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C39H46N2O3/c1-4-5-7-10-30-13-19-34(20-14-30)39(42)41(36-23-25-40(26-24-36)28-31-11-8-6-9-12-31)29-32-15-17-33(18-16-32)35-21-22-37(43-2)38(27-35)44-3/h6,8-9,11-22,27,36H,4-5,7,10,23-26,28-29H2,1-3H3
InChIKeyLSUBTAYTYKGJSO-UHFFFAOYSA-N
XLogP8.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 58.41
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-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide (CID 10145154) is N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide?
The InChIKey is LSUBTAYTYKGJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O3/c1-4-5-7-10-30-13-19-34(20-14-30)39(42)41(36-23-25-40(26-24-36)28-31-11-8-6-9-12-31)29-32-15-17-33(18-16-32)35-21-22-37(43-2)38(27-35)44-3/h6,8-9,11-22,27,36H,4-5,7,10,23-26,28-29H2,1-3H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide?
N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide has a molecular weight of 590.81 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[[4-(3,4-dimethoxyphenyl)phenyl]methyl]-4-pentylbenzamide is sourced from PubChem (CID 10145154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).