ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate

C21H33N3O3 — CID 25396315

IUPACethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)C[C@H]1CCCN(CCc2ccccc2C)C1
InChIInChI=1S/C21H33N3O3/c1-4-27-20(25)14-22-21(26)23(3)15-18-9-7-12-24(16-18)13-11-19-10-6-5-8-17(19)2/h5-6,8,10,18H,4,7,9,11-16H2,1-3H3,(H,22,26)/t18-/m1/s1
InChIKeySOMRVNOLPHLROT-GOSISDBHSA-N
MW375.51 g/mol
LogP2.45
Rot. Bonds8

About ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate

ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate (PubChem CID 25396315) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate
PubChem CID25396315
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nameethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)C[C@H]1CCCN(CCc2ccccc2C)C1
InChIInChI=1S/C21H33N3O3/c1-4-27-20(25)14-22-21(26)23(3)15-18-9-7-12-24(16-18)13-11-19-10-6-5-8-17(19)2/h5-6,8,10,18H,4,7,9,11-16H2,1-3H3,(H,22,26)/t18-/m1/s1
InChIKeySOMRVNOLPHLROT-GOSISDBHSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate with MolForge

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Related Compounds

3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea
CID 42593982
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-4-phenylbutanamide
CID 45178746
N-methyl-N-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-2-pyridin-2-ylacetamide
CID 42292864
1-ethyl-N-methyl-N-[[(3R)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-2-oxopyridine-4-carboxamide
CID 97284046
N,1-dimethyl-N-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 25381076
N,4-dimethyl-N-[[(3R)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 42595998
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,3-trimethylbenzamide
CID 42195502
2-acetamido-N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylacetamide
CID 25364961
2-ethyl-N-methyl-N-[[(3R)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyridine-4-carboxamide
CID 97276261
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 72845348
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 97269542

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate (CID 25396315) is ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(C)C[C@H]1CCCN(CCc2ccccc2C)C1.
What is the InChIKey of ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate?
The InChIKey is SOMRVNOLPHLROT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-27-20(25)14-22-21(26)23(3)15-18-9-7-12-24(16-18)13-11-19-10-6-5-8-17(19)2/h5-6,8,10,18H,4,7,9,11-16H2,1-3H3,(H,22,26)/t18-/m1/s1.
What are the key properties of ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate?
ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate has a molecular weight of 375.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate is sourced from PubChem (CID 25396315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).