1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea

C16H26N4O — CID 2222200

IUPAC1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCc1ccccc1NC(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C16H26N4O/c1-14-6-3-4-7-15(14)18-16(21)17-8-5-9-20-12-10-19(2)11-13-20/h3-4,6-7H,5,8-13H2,1-2H3,(H2,17,18,21)
InChIKeyPHSLBPHMNXZPMI-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.75
Rot. Bonds5

About 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea

1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 2222200) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID2222200
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCc1ccccc1NC(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C16H26N4O/c1-14-6-3-4-7-15(14)18-16(21)17-8-5-9-20-12-10-19(2)11-13-20/h3-4,6-7H,5,8-13H2,1-2H3,(H2,17,18,21)
InChIKeyPHSLBPHMNXZPMI-UHFFFAOYSA-N
XLogP1.75
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Siduron
CID 16116
3,3'-(4-Methylbenzene-1,3-diyl)bis(1,1-dimethylurea)
CID 87146
(5R)-5,6-Dihydro-5-(propylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one
CID 132955
Recainam
CID 53084
3,4-Dihydro-3-methyl-2(1H)-quinazolinone
CID 3846558
Urea, N,N-dimethyl-N'-(4-methylphenyl)-
CID 23549
2-Mepp
CID 91965
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
1-Benzyl-1-methyl-3-phenylurea
CID 306455
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
N-Octyl-N'-(4-((4-(((octylamino)carbonyl)amino)phenyl)methyl)phenyl)urea
CID 14299396

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 2222200) is 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea is Cc1ccccc1NC(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is PHSLBPHMNXZPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-14-6-3-4-7-15(14)18-16(21)17-8-5-9-20-12-10-19(2)11-13-20/h3-4,6-7H,5,8-13H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 290.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 2222200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).