4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate

C18H23N2O5- — CID 6930029

IUPAC4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate
SMILESCCOC(=O)c1cc(NC(=O)CCC(=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C18H24N2O5/c1-2-25-18(24)14-12-13(19-16(21)8-9-17(22)23)6-7-15(14)20-10-4-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,19,21)(H,22,23)/p-1
InChIKeyMDPQIEURFOJCMT-UHFFFAOYSA-M
MW347.39 g/mol
LogP1.32
Rot. Bonds7

About 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate

4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate (PubChem CID 6930029) has the molecular formula C18H23N2O5- and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate
PubChem CID6930029
Molecular FormulaC18H23N2O5-
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate
SMILESCCOC(=O)c1cc(NC(=O)CCC(=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C18H24N2O5/c1-2-25-18(24)14-12-13(19-16(21)8-9-17(22)23)6-7-15(14)20-10-4-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,19,21)(H,22,23)/p-1
InChIKeyMDPQIEURFOJCMT-UHFFFAOYSA-M
XLogP1.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate
CID 42751125
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 1065398
N-(3-amino-4-pyrrolidin-1-ylphenyl)butanamide
CID 91676069
propyl 2-morpholin-4-yl-5-(pentanoylamino)benzoate
CID 7328805
ethyl 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]-2-morpholin-4-ylbenzoate
CID 7328773
ethyl 4-oxo-4-(3-pyrrolidin-1-ylanilino)butanoate
CID 61062260
ethyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328776
ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
CID 4551645
ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 4285590
5-(butanoylamino)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 771427
5-(decanoylamino)-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 4643650

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate?
The IUPAC name of 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate (CID 6930029) is 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate.
What is the SMILES notation for 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate?
The canonical SMILES for 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate is CCOC(=O)c1cc(NC(=O)CCC(=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate?
The InChIKey is MDPQIEURFOJCMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N2O5/c1-2-25-18(24)14-12-13(19-16(21)8-9-17(22)23)6-7-15(14)20-10-4-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,19,21)(H,22,23)/p-1.
What are the key properties of 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate?
4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate has a molecular weight of 347.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate is sourced from PubChem (CID 6930029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).