ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate

C25H33N3O3 — CID 154428702

IUPACethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIInChI=1S/C25H33N3O3/c1-2-31-24(29)21-10-6-11-23(18-21)28-25(30)27-14-7-12-22-17-20(13-15-26-22)16-19-8-4-3-5-9-19/h3-6,8-11,18,20,22,26H,2,7,12-17H2,1H3,(H2,27,28,30)/t20-,22-/m0/s1
InChIKeyQIXHSEDOLLZPTE-UNMCSNQZSA-N
MW423.56 g/mol
LogP4.38
Rot. Bonds9

About ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate

ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate (PubChem CID 154428702) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
PubChem CID154428702
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nameethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIInChI=1S/C25H33N3O3/c1-2-31-24(29)21-10-6-11-23(18-21)28-25(30)27-14-7-12-22-17-20(13-15-26-22)16-19-8-4-3-5-9-19/h3-6,8-11,18,20,22,26H,2,7,12-17H2,1H3,(H2,27,28,30)/t20-,22-/m0/s1
InChIKeyQIXHSEDOLLZPTE-UNMCSNQZSA-N
XLogP4.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.38
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-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22966082
ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
CID 22966073
ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966132
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-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate
CID 18621453
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate (CID 154428702) is ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1.
What is the InChIKey of ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate?
The InChIKey is QIXHSEDOLLZPTE-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-2-31-24(29)21-10-6-11-23(18-21)28-25(30)27-14-7-12-22-17-20(13-15-26-22)16-19-8-4-3-5-9-19/h3-6,8-11,18,20,22,26H,2,7,12-17H2,1H3,(H2,27,28,30)/t20-,22-/m0/s1.
What are the key properties of ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate?
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate has a molecular weight of 423.56 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate is sourced from PubChem (CID 154428702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).