1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea

C13H18N4O — CID 113282530

IUPAC1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea
SMILESCNCC(C)CNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H18N4O/c1-10(8-15-2)9-16-13(18)17-12-5-3-11(7-14)4-6-12/h3-6,10,15H,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyKKHUOHJCAIHTGX-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.54
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea

1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea (PubChem CID 113282530) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea
PubChem CID113282530
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea
SMILESCNCC(C)CNC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H18N4O/c1-10(8-15-2)9-16-13(18)17-12-5-3-11(7-14)4-6-12/h3-6,10,15H,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyKKHUOHJCAIHTGX-UHFFFAOYSA-N
XLogP1.54
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
1-(4-cyanophenyl)-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
CID 52504835
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
1-(4-cyanophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
CID 84515229
1-(4-cyanophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]urea
CID 38887286
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
CID 112703498
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
(2S)-4-[(4-cyanophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835130
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-cyanophenyl)urea
CID 38282945

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea (CID 113282530) is 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea is CNCC(C)CNC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea?
The InChIKey is KKHUOHJCAIHTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(8-15-2)9-16-13(18)17-12-5-3-11(7-14)4-6-12/h3-6,10,15H,8-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea?
1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea has a molecular weight of 246.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea is sourced from PubChem (CID 113282530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).