1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea

C22H26N4O2 — CID 172888669

IUPAC1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C22H26N4O2/c1-4-21(27)26-13-11-25(12-14-26)19-9-7-18(8-10-19)23-22(28)24-20-15-16(2)5-6-17(20)3/h4-10,15H,1,11-14H2,2-3H3,(H2,23,24,28)
InChIKeyJYIVFFGEFILCOB-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.78
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea

1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea (PubChem CID 172888669) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
PubChem CID172888669
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C)ccc3C)cc2)CC1
InChIInChI=1S/C22H26N4O2/c1-4-21(27)26-13-11-25(12-14-26)19-9-7-18(8-10-19)23-22(28)24-20-15-16(2)5-6-17(20)3/h4-10,15H,1,11-14H2,2-3H3,(H2,23,24,28)
InChIKeyJYIVFFGEFILCOB-UHFFFAOYSA-N
XLogP3.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea (CID 172888669) is 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea is C=CC(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C)ccc3C)cc2)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
The InChIKey is JYIVFFGEFILCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-21(27)26-13-11-25(12-14-26)19-9-7-18(8-10-19)23-22(28)24-20-15-16(2)5-6-17(20)3/h4-10,15H,1,11-14H2,2-3H3,(H2,23,24,28).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea has a molecular weight of 378.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 172888669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).