ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate

C20H38N4O4 — CID 54502830

IUPACethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCCCOC(=O)NCCN1CCN(C2CCN(CC(=O)OCC)CC2)CC1
InChIInChI=1S/C20H38N4O4/c1-3-5-16-28-20(26)21-8-11-22-12-14-24(15-13-22)18-6-9-23(10-7-18)17-19(25)27-4-2/h18H,3-17H2,1-2H3,(H,21,26)
InChIKeyYDQLUVMPGXQEDR-UHFFFAOYSA-N
MW398.55 g/mol
LogP1.16
Rot. Bonds10

About ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate

ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 54502830) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate
PubChem CID54502830
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Nameethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCCCOC(=O)NCCN1CCN(C2CCN(CC(=O)OCC)CC2)CC1
InChIInChI=1S/C20H38N4O4/c1-3-5-16-28-20(26)21-8-11-22-12-14-24(15-13-22)18-6-9-23(10-7-18)17-19(25)27-4-2/h18H,3-17H2,1-2H3,(H,21,26)
InChIKeyYDQLUVMPGXQEDR-UHFFFAOYSA-N
XLogP1.16
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate 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

butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
hexadecyl N-[2-(4-hydroxypiperidin-1-yl)ethyl]carbamate
CID 18968656
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
CID 140563419
3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
CID 58136099
butyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)acetate
CID 55159559
ethyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidin-1-yl]acetate
CID 126619796
ethane;ethyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 156869233
butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
CID 62922575
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
ethyl 5-(4-cyclopropylpiperazin-1-yl)-4-oxopentanoate
CID 103484200
ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
CID 159626806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate (CID 54502830) is ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate is CCCCOC(=O)NCCN1CCN(C2CCN(CC(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is YDQLUVMPGXQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-3-5-16-28-20(26)21-8-11-22-12-14-24(15-13-22)18-6-9-23(10-7-18)17-19(25)27-4-2/h18H,3-17H2,1-2H3,(H,21,26).
What are the key properties of ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 398.55 g/mol, XLogP of 1.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 54502830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).