1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea

C28H39N3O3 — CID 18331221

IUPAC1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea
SMILESCC(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2C(O)C(C)C)c1
InChIInChI=1S/C28H39N3O3/c1-20(2)27(33)26-18-23(17-22-9-5-4-6-10-22)13-16-31(26)15-8-14-29-28(34)30-25-12-7-11-24(19-25)21(3)32/h4-7,9-12,19-20,23,26-27,33H,8,13-18H2,1-3H3,(H2,29,30,34)
InChIKeyRRNALAYMXGNJNS-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.74
Rot. Bonds10

About 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea

1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea (PubChem CID 18331221) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea
PubChem CID18331221
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea
SMILESCC(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2C(O)C(C)C)c1
InChIInChI=1S/C28H39N3O3/c1-20(2)27(33)26-18-23(17-22-9-5-4-6-10-22)13-16-31(26)15-8-14-29-28(34)30-25-12-7-11-24(19-25)21(3)32/h4-7,9-12,19-20,23,26-27,33H,8,13-18H2,1-3H3,(H2,29,30,34)
InChIKeyRRNALAYMXGNJNS-UHFFFAOYSA-N
XLogP4.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.74
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

1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide
CID 142000857
1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
CID 22966073
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
N-(3-acetylphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 84868889
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
CID 153458837
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
CID 22504630
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-ethoxyphenyl)urea
CID 70135068
1-(3-acetylphenyl)-3-(5-hydroxypentyl)urea
CID 107302725
4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54537352

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea (CID 18331221) is 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea is CC(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2C(O)C(C)C)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea?
The InChIKey is RRNALAYMXGNJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-20(2)27(33)26-18-23(17-22-9-5-4-6-10-22)13-16-31(26)15-8-14-29-28(34)30-25-12-7-11-24(19-25)21(3)32/h4-7,9-12,19-20,23,26-27,33H,8,13-18H2,1-3H3,(H2,29,30,34).
What are the key properties of 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea?
1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea has a molecular weight of 465.64 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea is sourced from PubChem (CID 18331221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).