ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate

C21H31N3O4 — CID 55541761

IUPACethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N(C)Cc2ccc(C(=O)NC)cc2)C1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)18-7-6-12-24(14-18)20(26)15(2)23(4)13-16-8-10-17(11-9-16)19(25)22-3/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,22,25)
InChIKeyWFMMUKHMULJXOS-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.67
Rot. Bonds7

About ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate

ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 55541761) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate
PubChem CID55541761
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N(C)Cc2ccc(C(=O)NC)cc2)C1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)18-7-6-12-24(14-18)20(26)15(2)23(4)13-16-8-10-17(11-9-16)19(25)22-3/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,22,25)
InChIKeyWFMMUKHMULJXOS-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate
CID 55525439
2-[(4-ethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78786280
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-3-carboxylate
CID 51163987
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate (CID 55541761) is ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(C)N(C)Cc2ccc(C(=O)NC)cc2)C1.
What is the InChIKey of ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is WFMMUKHMULJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-28-21(27)18-7-6-12-24(14-18)20(26)15(2)23(4)13-16-8-10-17(11-9-16)19(25)22-3/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,22,25).
What are the key properties of ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55541761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).