1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea

C22H30N4O2 — CID 22430380

IUPAC1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
SMILESCCc1ccc(NC(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H30N4O2/c1-3-18-4-6-19(7-5-18)24-22(27)23-12-13-25-14-16-26(17-15-25)20-8-10-21(28-2)11-9-20/h4-11H,3,12-17H2,1-2H3,(H2,23,24,27)
InChIKeyXPAXLYCAQWLNCI-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.20
Rot. Bonds7

About 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea

1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea (PubChem CID 22430380) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
PubChem CID22430380
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
SMILESCCc1ccc(NC(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H30N4O2/c1-3-18-4-6-19(7-5-18)24-22(27)23-12-13-25-14-16-26(17-15-25)20-8-10-21(28-2)11-9-20/h4-11H,3,12-17H2,1-2H3,(H2,23,24,27)
InChIKeyXPAXLYCAQWLNCI-UHFFFAOYSA-N
XLogP3.20
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea (CID 22430380) is 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea is CCc1ccc(NC(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
The InChIKey is XPAXLYCAQWLNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-18-4-6-19(7-5-18)24-22(27)23-12-13-25-14-16-26(17-15-25)20-8-10-21(28-2)11-9-20/h4-11H,3,12-17H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea?
1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 382.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 22430380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).