ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate

C21H31N3O4 — CID 113122169

IUPACethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)Nc2cc(C)ccc2C)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)23-11-8-18(9-12-23)24(17(4)25)13-10-20(26)22-19-14-15(2)6-7-16(19)3/h6-7,14,18H,5,8-13H2,1-4H3,(H,22,26)
InChIKeyUTVMSTBFFCRQRB-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate

ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate (PubChem CID 113122169) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
PubChem CID113122169
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)Nc2cc(C)ccc2C)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-5-28-21(27)23-11-8-18(9-12-23)24(17(4)25)13-10-20(26)22-19-14-15(2)6-7-16(19)3/h6-7,14,18H,5,8-13H2,1-4H3,(H,22,26)
InChIKeyUTVMSTBFFCRQRB-UHFFFAOYSA-N
XLogP3.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[acetyl(cyclopentyl)amino]-N-(2,5-dimethylphenyl)propanamide
CID 113116404
ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122175
ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122143
3-[acetyl(cyclopropyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 113115433
ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
CID 171154401
ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122153
3-[acetyl(cycloheptyl)amino]-N-(2,4-dimethylphenyl)propanamide
CID 113122707
ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108531030
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,5-dimethylphenyl)propanamide
CID 84567734
N-(2,5-dimethylphenyl)-3-(dipropylamino)propanamide
CID 109033115
ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113056382

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate (CID 113122169) is ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCC(=O)Nc2cc(C)ccc2C)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The InChIKey is UTVMSTBFFCRQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-28-21(27)23-11-8-18(9-12-23)24(17(4)25)13-10-20(26)22-19-14-15(2)6-7-16(19)3/h6-7,14,18H,5,8-13H2,1-4H3,(H,22,26).
What are the key properties of ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113122169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).