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

C21H25N5O — CID 55570624

IUPAC1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)c(C)c2)CC1
InChIInChI=1S/C21H25N5O/c1-3-25-10-12-26(13-11-25)19-8-9-20(16(2)14-19)24-21(27)23-18-6-4-17(15-22)5-7-18/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27)
InChIKeyIIQVCYTWMWATOZ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.65
Rot. Bonds4

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

1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea (PubChem CID 55570624) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea
PubChem CID55570624
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)c(C)c2)CC1
InChIInChI=1S/C21H25N5O/c1-3-25-10-12-26(13-11-25)19-8-9-20(16(2)14-19)24-21(27)23-18-6-4-17(15-22)5-7-18/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27)
InChIKeyIIQVCYTWMWATOZ-UHFFFAOYSA-N
XLogP3.65
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 48741053
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea
CID 47051831
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868578
1-(1-ethylpyrazol-4-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 47051834

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea (CID 55570624) is 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea is CCN1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)c(C)c2)CC1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea?
The InChIKey is IIQVCYTWMWATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-25-10-12-26(13-11-25)19-8-9-20(16(2)14-19)24-21(27)23-18-6-4-17(15-22)5-7-18/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea?
1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea has a molecular weight of 363.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea is sourced from PubChem (CID 55570624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).