methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate

C18H25N3O4 — CID 129470928

IUPACmethyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate
SMILESCCc1cccc(NC(=O)CNC(=O)N2CCC[C@H](C(=O)OC)C2)c1
InChIInChI=1S/C18H25N3O4/c1-3-13-6-4-8-15(10-13)20-16(22)11-19-18(24)21-9-5-7-14(12-21)17(23)25-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H,19,24)(H,20,22)/t14-/m0/s1
InChIKeyIPCOBJXGLOBBBH-AWEZNQCLSA-N
MW347.42 g/mol
LogP1.78
Rot. Bonds5

About methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate

methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate (PubChem CID 129470928) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate
PubChem CID129470928
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate
SMILESCCc1cccc(NC(=O)CNC(=O)N2CCC[C@H](C(=O)OC)C2)c1
InChIInChI=1S/C18H25N3O4/c1-3-13-6-4-8-15(10-13)20-16(22)11-19-18(24)21-9-5-7-14(12-21)17(23)25-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H,19,24)(H,20,22)/t14-/m0/s1
InChIKeyIPCOBJXGLOBBBH-AWEZNQCLSA-N
XLogP1.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039547
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438
N-(3-ethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032364
[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
CID 9484025
methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252587
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
N-(3-ethylphenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 46516477
(3R)-3-[(butanoylamino)methyl]-N-(3-ethylphenyl)piperidine-1-carboxamide
CID 95297467
N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 50978943
3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate (CID 129470928) is methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate is CCc1cccc(NC(=O)CNC(=O)N2CCC[C@H](C(=O)OC)C2)c1.
What is the InChIKey of methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is IPCOBJXGLOBBBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-13-6-4-8-15(10-13)20-16(22)11-19-18(24)21-9-5-7-14(12-21)17(23)25-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H,19,24)(H,20,22)/t14-/m0/s1.
What are the key properties of methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate?
methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 129470928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).