1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea

C22H27N3O2 — CID 142001085

IUPAC1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
SMILESCC(=O)c1cccc(NC(=O)NC[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1
InChIInChI=1S/C22H27N3O2/c1-16(26)19-8-5-9-20(14-19)25-22(27)24-15-21-13-18(10-11-23-21)12-17-6-3-2-4-7-17/h2-9,14,18,21,23H,10-13,15H2,1H3,(H2,24,25,27)/t18-,21-/m1/s1
InChIKeyLGRBFQPSVZIMAW-WIYYLYMNSA-N
MW365.48 g/mol
LogP3.62
Rot. Bonds6

About 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea

1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea (PubChem CID 142001085) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
PubChem CID142001085
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
SMILESCC(=O)c1cccc(NC(=O)NC[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1
InChIInChI=1S/C22H27N3O2/c1-16(26)19-8-5-9-20(14-19)25-22(27)24-15-21-13-18(10-11-23-21)12-17-6-3-2-4-7-17/h2-9,14,18,21,23H,10-13,15H2,1H3,(H2,24,25,27)/t18-,21-/m1/s1
InChIKeyLGRBFQPSVZIMAW-WIYYLYMNSA-N
XLogP3.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[(2S,4R)-4-benzylpiperidin-2-yl]methyl]-3-phenylurea
CID 22966123
1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea
CID 22966138
1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 22966146
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22966082
1-[[(2S,5S)-5-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea
CID 22966140
1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
CID 22966073
1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea
CID 18331221
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
(2R,4R)-2,4-dibenzylpiperidine
CID 101092769
ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966132

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea (CID 142001085) is 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea is CC(=O)c1cccc(NC(=O)NC[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea?
The InChIKey is LGRBFQPSVZIMAW-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16(26)19-8-5-9-20(14-19)25-22(27)24-15-21-13-18(10-11-23-21)12-17-6-3-2-4-7-17/h2-9,14,18,21,23H,10-13,15H2,1H3,(H2,24,25,27)/t18-,21-/m1/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea?
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea has a molecular weight of 365.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea is sourced from PubChem (CID 142001085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).