ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate

C18H22N4O2 — CID 118727059

IUPACethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C18H22N4O2/c1-2-24-18(23)20-15-3-5-16(6-4-15)21-11-13-22(14-12-21)17-7-9-19-10-8-17/h3-10H,2,11-14H2,1H3,(H,20,23)
InChIKeyAAAOJKZXRIJLFP-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.98
Rot. Bonds4

About ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate

ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate (PubChem CID 118727059) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate
PubChem CID118727059
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nameethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C18H22N4O2/c1-2-24-18(23)20-15-3-5-16(6-4-15)21-11-13-22(14-12-21)17-7-9-19-10-8-17/h3-10H,2,11-14H2,1H3,(H,20,23)
InChIKeyAAAOJKZXRIJLFP-UHFFFAOYSA-N
XLogP2.98
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.98
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 N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate (CID 118727059) is ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate is CCOC(=O)Nc1ccc(N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is AAAOJKZXRIJLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-24-18(23)20-15-3-5-16(6-4-15)21-11-13-22(14-12-21)17-7-9-19-10-8-17/h3-10H,2,11-14H2,1H3,(H,20,23).
What are the key properties of ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate?
ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 326.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 118727059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).