1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea

C26H35N3O2 — CID 22966073

IUPAC1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
SMILESCCN1CC[C@H](Cc2ccccc2)C[C@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C26H35N3O2/c1-3-29-16-14-22(17-21-9-5-4-6-10-21)18-25(29)13-8-15-27-26(31)28-24-12-7-11-23(19-24)20(2)30/h4-7,9-12,19,22,25H,3,8,13-18H2,1-2H3,(H2,27,28,31)/t22-,25-/m1/s1
InChIKeyFMIQBMWPGVAXOF-RCZVLFRGSA-N
MW421.59 g/mol
LogP5.13
Rot. Bonds9

About 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea

1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea (PubChem CID 22966073) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
PubChem CID22966073
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
SMILESCCN1CC[C@H](Cc2ccccc2)C[C@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C26H35N3O2/c1-3-29-16-14-22(17-21-9-5-4-6-10-21)18-25(29)13-8-15-27-26(31)28-24-12-7-11-23(19-24)20(2)30/h4-7,9-12,19,22,25H,3,8,13-18H2,1-2H3,(H2,27,28,31)/t22-,25-/m1/s1
InChIKeyFMIQBMWPGVAXOF-RCZVLFRGSA-N
XLogP5.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
CID 153458837
1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea
CID 18331221
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-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
N-(3-acetylphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 84868889
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22966082
1-(3-acetylphenyl)-3-(5-hydroxypentyl)urea
CID 107302725
1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea
CID 18433235
3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539004

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea (CID 22966073) is 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea is CCN1CC[C@H](Cc2ccccc2)C[C@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea?
The InChIKey is FMIQBMWPGVAXOF-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-3-29-16-14-22(17-21-9-5-4-6-10-21)18-25(29)13-8-15-27-26(31)28-24-12-7-11-23(19-24)20(2)30/h4-7,9-12,19,22,25H,3,8,13-18H2,1-2H3,(H2,27,28,31)/t22-,25-/m1/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea?
1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea has a molecular weight of 421.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea is sourced from PubChem (CID 22966073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).