N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine

C29H39N3O2S — CID 153332308

IUPACN-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2O)CC1.CNCCCc1cccs1
InChIInChI=1S/C21H26N2O2.C8H13NS/c1-2-21(25)23(18-9-4-3-5-10-18)19-12-14-22(15-13-19)16-17-8-6-7-11-20(17)24;1-9-6-2-4-8-5-3-7-10-8/h3-11,19,24H,2,12-16H2,1H3;3,5,7,9H,2,4,6H2,1H3
InChIKeyNAPOQXMMNMABEP-UHFFFAOYSA-N
MW493.72 g/mol
LogP5.70
Rot. Bonds9

About N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine

N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 153332308) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID153332308
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC NameN-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2O)CC1.CNCCCc1cccs1
InChIInChI=1S/C21H26N2O2.C8H13NS/c1-2-21(25)23(18-9-4-3-5-10-18)19-12-14-22(15-13-19)16-17-8-6-7-11-20(17)24;1-9-6-2-4-8-5-3-7-10-8/h3-11,19,24H,2,12-16H2,1H3;3,5,7,9H,2,4,6H2,1H3
InChIKeyNAPOQXMMNMABEP-UHFFFAOYSA-N
XLogP5.70
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-hydroxy-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 67904685
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CID 91753688
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N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 139386864
N-[3-methoxy-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 67904225
oxalic acid;N-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-2-thiophen-2-ylacetamide
CID 86736486
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-phenyl-N-[1-[2-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]propanamide
CID 156786567
N-[1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-phenylpropanamide
CID 131917297
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 119865435
N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxy-N-(4-methylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine (CID 153332308) is N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine is CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2O)CC1.CNCCCc1cccs1.
What is the InChIKey of N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is NAPOQXMMNMABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C8H13NS/c1-2-21(25)23(18-9-4-3-5-10-18)19-12-14-22(15-13-19)16-17-8-6-7-11-20(17)24;1-9-6-2-4-8-5-3-7-10-8/h3-11,19,24H,2,12-16H2,1H3;3,5,7,9H,2,4,6H2,1H3.
What are the key properties of N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine?
N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 493.72 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-phenylpropanamide;N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 153332308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).