3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea

C24H28ClN5O2 — CID 10182625

IUPAC3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCOc1ccccc1C#N)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H28ClN5O2/c1-19(17-29-12-10-27-11-13-29)18-30(24(31)28-22-8-4-3-7-21(22)25)14-15-32-23-9-5-2-6-20(23)16-26/h2-9,27H,1,10-15,17-18H2,(H,28,31)
InChIKeyIJLQGEZSFSCKGC-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.59
Rot. Bonds9

About 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea

3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (PubChem CID 10182625) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
PubChem CID10182625
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCOc1ccccc1C#N)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H28ClN5O2/c1-19(17-29-12-10-27-11-13-29)18-30(24(31)28-22-8-4-3-7-21(22)25)14-15-32-23-9-5-2-6-20(23)16-26/h2-9,27H,1,10-15,17-18H2,(H,28,31)
InChIKeyIJLQGEZSFSCKGC-UHFFFAOYSA-N
XLogP3.59
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The IUPAC name of 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (CID 10182625) is 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is C=C(CN1CCNCC1)CN(CCOc1ccccc1C#N)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The InChIKey is IJLQGEZSFSCKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-19(17-29-12-10-27-11-13-29)18-30(24(31)28-22-8-4-3-7-21(22)25)14-15-32-23-9-5-2-6-20(23)16-26/h2-9,27H,1,10-15,17-18H2,(H,28,31).
What are the key properties of 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea has a molecular weight of 453.97 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is sourced from PubChem (CID 10182625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).