ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate

C21H31N3O4 — CID 8785410

IUPACethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)N(C)CC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)17-10-12-24(13-11-17)20(26)16(3)23(4)14-19(25)22-18-8-6-15(2)7-9-18/h6-9,16-17H,5,10-14H2,1-4H3,(H,22,25)/t16-/m0/s1
InChIKeyJNJIFZJRHXLRMI-INIZCTEOSA-N
MW389.50 g/mol
LogP2.06
Rot. Bonds7

About ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate (PubChem CID 8785410) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
PubChem CID8785410
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)N(C)CC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)17-10-12-24(13-11-17)20(26)16(3)23(4)14-19(25)22-18-8-6-15(2)7-9-18/h6-9,16-17H,5,10-14H2,1-4H3,(H,22,25)/t16-/m0/s1
InChIKeyJNJIFZJRHXLRMI-INIZCTEOSA-N
XLogP2.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8813448
ethyl 1-[(2R)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8912920
ethyl 1-[(2S)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8912923
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 38008538
ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931364
ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate
CID 55525439
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863239
N-cyclopropyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
CID 17457194
ethyl 1-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931262
ethyl 1-[[4-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]phenyl]carbamoyl]piperidine-4-carboxylate
CID 3240420
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54837939

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate (CID 8785410) is ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](C)N(C)CC(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is JNJIFZJRHXLRMI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-28-21(27)17-10-12-24(13-11-17)20(26)16(3)23(4)14-19(25)22-18-8-6-15(2)7-9-18/h6-9,16-17H,5,10-14H2,1-4H3,(H,22,25)/t16-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 8785410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).