N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide

C32H39N3O4 — CID 24983546

IUPACN-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide
SMILESCC(=O)NCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C32H39N3O4/c1-23-9-3-5-12-29(23)39-30-13-6-4-11-28(30)32(38,18-8-19-34-24(2)36)27-10-7-20-35(22-27)31(37)26-16-14-25(21-33)15-17-26/h3-6,9,11-17,27,38H,7-8,10,18-22,33H2,1-2H3,(H,34,36)
InChIKeyFISZNVIODXDDDN-UHFFFAOYSA-N
MW529.68 g/mol
LogP4.90
Rot. Bonds10

About N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide

N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide (PubChem CID 24983546) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide
PubChem CID24983546
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC NameN-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide
SMILESCC(=O)NCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C32H39N3O4/c1-23-9-3-5-12-29(23)39-30-13-6-4-11-28(30)32(38,18-8-19-34-24(2)36)27-10-7-20-35(22-27)31(37)26-16-14-25(21-33)15-17-26/h3-6,9,11-17,27,38H,7-8,10,18-22,33H2,1-2H3,(H,34,36)
InChIKeyFISZNVIODXDDDN-UHFFFAOYSA-N
XLogP4.90
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.90
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

methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68515234
methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 69173756
N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
CID 67192984
4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
CID 143558385
(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68990476
[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68516077

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide?
The IUPAC name of N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide (CID 24983546) is N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide.
What is the SMILES notation for N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide?
The canonical SMILES for N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide is CC(=O)NCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)c2ccc(CN)cc2)C1.
What is the InChIKey of N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide?
The InChIKey is FISZNVIODXDDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-23-9-3-5-12-29(23)39-30-13-6-4-11-28(30)32(38,18-8-19-34-24(2)36)27-10-7-20-35(22-27)31(37)26-16-14-25(21-33)15-17-26/h3-6,9,11-17,27,38H,7-8,10,18-22,33H2,1-2H3,(H,34,36).
What are the key properties of N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide?
N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide has a molecular weight of 529.68 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide is sourced from PubChem (CID 24983546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).