3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea

C16H21FN4O — CID 118794217

IUPAC3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea
SMILESCc1cc(F)cc(NC(=O)N(C)CCCc2nccn2C)c1
InChIInChI=1S/C16H21FN4O/c1-12-9-13(17)11-14(10-12)19-16(22)21(3)7-4-5-15-18-6-8-20(15)2/h6,8-11H,4-5,7H2,1-3H3,(H,19,22)
InChIKeySNKVUUCOHDASTB-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.96
Rot. Bonds5

About 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea

3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea (PubChem CID 118794217) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea
PubChem CID118794217
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea
SMILESCc1cc(F)cc(NC(=O)N(C)CCCc2nccn2C)c1
InChIInChI=1S/C16H21FN4O/c1-12-9-13(17)11-14(10-12)19-16(22)21(3)7-4-5-15-18-6-8-20(15)2/h6,8-11H,4-5,7H2,1-3H3,(H,19,22)
InChIKeySNKVUUCOHDASTB-UHFFFAOYSA-N
XLogP2.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N,4-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]benzamide
CID 72892737
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
N-methyl-3-[4-(methylamino)phenyl]-N-[3-(1-methylimidazol-2-yl)propyl]benzamide
CID 118784969
3-(3,4-dichlorophenyl)-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 71902046
2-(2-chloro-6-fluorophenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]acetamide
CID 91784001
cis-(1S,2R)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 135116609
3-[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl]-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea
CID 126435143
3-(2-fluorophenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]benzamide
CID 91778192
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 91792038
1-(2-hydroxyethyl)-1-methyl-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111453463
N-(3-fluoro-5-methylphenyl)-1-methylimidazol-2-amine
CID 106576252

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea (CID 118794217) is 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea is Cc1cc(F)cc(NC(=O)N(C)CCCc2nccn2C)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea?
The InChIKey is SNKVUUCOHDASTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-12-9-13(17)11-14(10-12)19-16(22)21(3)7-4-5-15-18-6-8-20(15)2/h6,8-11H,4-5,7H2,1-3H3,(H,19,22).
What are the key properties of 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea?
3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea has a molecular weight of 304.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea is sourced from PubChem (CID 118794217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).