1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C20H32N4O — CID 108888595

IUPAC1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)NCCC3CCCCC3)cc2)CC1
InChIInChI=1S/C20H32N4O/c1-23-13-15-24(16-14-23)19-9-7-18(8-10-19)22-20(25)21-12-11-17-5-3-2-4-6-17/h7-10,17H,2-6,11-16H2,1H3,(H2,21,22,25)
InChIKeyRKBJCSGKUXWHNF-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.53
Rot. Bonds5

About 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 108888595) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID108888595
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)NCCC3CCCCC3)cc2)CC1
InChIInChI=1S/C20H32N4O/c1-23-13-15-24(16-14-23)19-9-7-18(8-10-19)22-20(25)21-12-11-17-5-3-2-4-6-17/h7-10,17H,2-6,11-16H2,1H3,(H2,21,22,25)
InChIKeyRKBJCSGKUXWHNF-UHFFFAOYSA-N
XLogP3.53
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.53
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-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
2-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51176688
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
N-cyclopentyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108505990
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 108888595) is 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)NCCC3CCCCC3)cc2)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is RKBJCSGKUXWHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-23-13-15-24(16-14-23)19-9-7-18(8-10-19)22-20(25)21-12-11-17-5-3-2-4-6-17/h7-10,17H,2-6,11-16H2,1H3,(H2,21,22,25).
What are the key properties of 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 344.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 108888595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).