2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide

C27H32N2O3 — CID 23544116

IUPAC2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
SMILESCOc1cc(CCNCc2ccccc2C(=O)NCCCCc2ccccc2)ccc1O
InChIInChI=1S/C27H32N2O3/c1-32-26-19-22(14-15-25(26)30)16-18-28-20-23-12-5-6-13-24(23)27(31)29-17-8-7-11-21-9-3-2-4-10-21/h2-6,9-10,12-15,19,28,30H,7-8,11,16-18,20H2,1H3,(H,29,31)
InChIKeyIONQPPKPOSLFEU-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.49
Rot. Bonds12

About 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide

2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide (PubChem CID 23544116) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
PubChem CID23544116
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
SMILESCOc1cc(CCNCc2ccccc2C(=O)NCCCCc2ccccc2)ccc1O
InChIInChI=1S/C27H32N2O3/c1-32-26-19-22(14-15-25(26)30)16-18-28-20-23-12-5-6-13-24(23)27(31)29-17-8-7-11-21-9-3-2-4-10-21/h2-6,9-10,12-15,19,28,30H,7-8,11,16-18,20H2,1H3,(H,29,31)
InChIKeyIONQPPKPOSLFEU-UHFFFAOYSA-N
XLogP4.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-methoxy-4-methylphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 22018525
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(5-phenylpentyl)benzamide
CID 23544132
2-[[2-(4-acetamidophenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 23544107
4-hydroxy-3-methoxy-N-(4-phenylbutyl)benzamide
CID 23652768
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide
CID 23544156
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 164627851
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide (CID 23544116) is 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide is COc1cc(CCNCc2ccccc2C(=O)NCCCCc2ccccc2)ccc1O.
What is the InChIKey of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide?
The InChIKey is IONQPPKPOSLFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-32-26-19-22(14-15-25(26)30)16-18-28-20-23-12-5-6-13-24(23)27(31)29-17-8-7-11-21-9-3-2-4-10-21/h2-6,9-10,12-15,19,28,30H,7-8,11,16-18,20H2,1H3,(H,29,31).
What are the key properties of 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide?
2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide has a molecular weight of 432.56 g/mol, XLogP of 4.49, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 23544116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).