ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate

C21H32N4O3 — CID 109029182

IUPACethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C21H32N4O3/c1-2-28-21(27)25-16-14-23(15-17-25)13-10-20(26)22-18-6-8-19(9-7-18)24-11-4-3-5-12-24/h6-9H,2-5,10-17H2,1H3,(H,22,26)
InChIKeyJZGPQIJFDYWZRM-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.78
Rot. Bonds6

About ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate

ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate (PubChem CID 109029182) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
PubChem CID109029182
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nameethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C21H32N4O3/c1-2-28-21(27)25-16-14-23(15-17-25)13-10-20(26)22-18-6-8-19(9-7-18)24-11-4-3-5-12-24/h6-9H,2-5,10-17H2,1H3,(H,22,26)
InChIKeyJZGPQIJFDYWZRM-UHFFFAOYSA-N
XLogP2.78
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-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-(4-ethylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109017734
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
2-(2-piperidin-1-ylethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 43816687
N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]butanamide
CID 113000164
4-butyl-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113103823
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate (CID 109029182) is ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(N3CCCCC3)cc2)CC1.
What is the InChIKey of ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate?
The InChIKey is JZGPQIJFDYWZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-2-28-21(27)25-16-14-23(15-17-25)13-10-20(26)22-18-6-8-19(9-7-18)24-11-4-3-5-12-24/h6-9H,2-5,10-17H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate?
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).