3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide

C26H36N4O3 — CID 123897221

IUPAC3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
SMILESCN(CCN1CCCCC1)C(=O)c1cccc(NC(=O)CCNCCc2ccc(O)cc2)c1
InChIInChI=1S/C26H36N4O3/c1-29(18-19-30-16-3-2-4-17-30)26(33)22-6-5-7-23(20-22)28-25(32)13-15-27-14-12-21-8-10-24(31)11-9-21/h5-11,20,27,31H,2-4,12-19H2,1H3,(H,28,32)
InChIKeyLZFDMXLRWXVEOF-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.11
Rot. Bonds11

About 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide

3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 123897221) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID123897221
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
SMILESCN(CCN1CCCCC1)C(=O)c1cccc(NC(=O)CCNCCc2ccc(O)cc2)c1
InChIInChI=1S/C26H36N4O3/c1-29(18-19-30-16-3-2-4-17-30)26(33)22-6-5-7-23(20-22)28-25(32)13-15-27-14-12-21-8-10-24(31)11-9-21/h5-11,20,27,31H,2-4,12-19H2,1H3,(H,28,32)
InChIKeyLZFDMXLRWXVEOF-UHFFFAOYSA-N
XLogP3.11
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-[methyl(2-piperidin-1-ylethyl)carbamoyl]anilino]-3-oxopropyl]piperidine-4-carboxamide
CID 123452314
N-(3-acetylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024328
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
3-acetamido-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110752365
(N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
CID 69063120
4-[(2-hydroxyethylamino)methyl]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 123201796
3-[3-(cyclopropylamino)propanoylamino]-N-(2-piperidin-1-ylethyl)benzamide
CID 123380111
N-methyl-N-(2-piperidin-1-ylethyl)pyridine-4-carboxamide
CID 110753397
[1-[2-[methyl-[3-[3-(methylamino)propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853710
methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
CID 109017143
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579
2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide (CID 123897221) is 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide is CN(CCN1CCCCC1)C(=O)c1cccc(NC(=O)CCNCCc2ccc(O)cc2)c1.
What is the InChIKey of 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is LZFDMXLRWXVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-29(18-19-30-16-3-2-4-17-30)26(33)22-6-5-7-23(20-22)28-25(32)13-15-27-14-12-21-8-10-24(31)11-9-21/h5-11,20,27,31H,2-4,12-19H2,1H3,(H,28,32).
What are the key properties of 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide?
3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 452.60 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 123897221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).