1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea

C20H25FN4O — CID 48741053

IUPAC1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)c(C)c2)CC1
InChIInChI=1S/C20H25FN4O/c1-3-24-9-11-25(12-10-24)18-7-8-19(15(2)13-18)23-20(26)22-17-6-4-5-16(21)14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H2,22,23,26)
InChIKeyOBHVYAJOCKLNMD-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.92
Rot. Bonds4

About 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea

1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea (PubChem CID 48741053) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
PubChem CID48741053
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)c(C)c2)CC1
InChIInChI=1S/C20H25FN4O/c1-3-24-9-11-25(12-10-24)18-7-8-19(15(2)13-18)23-20(26)22-17-6-4-5-16(21)14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H2,22,23,26)
InChIKeyOBHVYAJOCKLNMD-UHFFFAOYSA-N
XLogP3.92
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(3-fluorophenyl)acetamide
CID 24571040
1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea
CID 55570624
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-fluorophenyl)propanamide
CID 36565619
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 108894002
2-(2,6-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 34193676
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
2-(3-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 42155264

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea (CID 48741053) is 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea is CCN1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)c(C)c2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea?
The InChIKey is OBHVYAJOCKLNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-3-24-9-11-25(12-10-24)18-7-8-19(15(2)13-18)23-20(26)22-17-6-4-5-16(21)14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea?
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea has a molecular weight of 356.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 48741053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).