3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester

C25H33N3O3 — CID 3074357

IUPACmethyl 1-[2-(N-methylanilino)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(C1CCN(CC1C(=O)OC)CCN(C)C2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C25H33N3O3/c1-4-24(29)28(21-13-9-6-10-14-21)23-15-16-27(19-22(23)25(30)31-3)18-17-26(2)20-11-7-5-8-12-20/h5-14,22-23H,4,15-19H2,1-3H3
InChIKeyHCDUIWSUWHCDFN-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.70
Rot. Bonds9

About 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester

3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester (PubChem CID 3074357) has the molecular formula C25H33N3O3 and a molecular weight of 423.50 g/mol. Its IUPAC name is methyl 1-[2-(N-methylanilino)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.

Molecular Properties

Compound Name3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester
PubChem CID3074357
Molecular FormulaC25H33N3O3
Molecular Weight423.50 g/mol
Exact Mass423.25
IUPAC Namemethyl 1-[2-(N-methylanilino)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
SMILESCCC(=O)N(C1CCN(CC1C(=O)OC)CCN(C)C2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C25H33N3O3/c1-4-24(29)28(21-13-9-6-10-14-21)23-15-16-27(19-22(23)25(30)31-3)18-17-26(2)20-11-7-5-8-12-20/h5-14,22-23H,4,15-19H2,1-3H3
InChIKeyHCDUIWSUWHCDFN-UHFFFAOYSA-N
XLogP3.70
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity572

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(r)-n-(6-(Diphenylamino)-1-hexyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261987
(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride
CID 45262197
Ethyl 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperidine-3-carboxylate
CID 2928098
methyl 3-[4-(N-propanoylanilino)piperidin-1-yl]propanoate
CID 14873741
(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride
CID 45262108
(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265225
(3R)-1-[8-(N-phenylanilino)octyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265260
1-[2-(3-Fluoro-phenylcarbamoyl)-ethyl]-piperidine-3-carboxylic acid ethyl ester
CID 647990
1-(2-Phenylcarbamoyl-ethyl)-piperidine-3-carboxylic acid ethyl ester
CID 2900775
ethyl 3-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-3-oxopropanoate
CID 166626226
1-[2-(3,4-Difluoro-phenylcarbamoyl)-ethyl]-piperidine-3-carboxylic acid ethyl ester
CID 2902061
methyl 5-[4-(N-propanoylanilino)piperidin-1-yl]pentanoate
CID 14873775

Frequently Asked Questions

What is the IUPAC name of 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester?
The IUPAC name of 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester (CID 3074357) is methyl 1-[2-(N-methylanilino)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate.
What is the SMILES notation for 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester?
The canonical SMILES for 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester is CCC(=O)N(C1CCN(CC1C(=O)OC)CCN(C)C2=CC=CC=C2)C3=CC=CC=C3.
What is the InChIKey of 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester?
The InChIKey is HCDUIWSUWHCDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-24(29)28(21-13-9-6-10-14-21)23-15-16-27(19-22(23)25(30)31-3)18-17-26(2)20-11-7-5-8-12-20/h5-14,22-23H,4,15-19H2,1-3H3.
What are the key properties of 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester?
3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester has a molecular weight of 423.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Piperidinecarboxylic acid, 1-(2-(methylphenylamino)ethyl)-4-((1-oxopropyl)phenylamino)-, methyl ester is sourced from PubChem (CID 3074357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).