1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea

C16H25FN2O2 — CID 134006475

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea
SMILESCOc1ccc(CN(C)C(=O)NCCCC(C)C)cc1F
InChIInChI=1S/C16H25FN2O2/c1-12(2)6-5-9-18-16(20)19(3)11-13-7-8-15(21-4)14(17)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,18,20)
InChIKeyZXYDFIXNKUTTQD-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.41
Rot. Bonds7

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea

1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea (PubChem CID 134006475) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea
PubChem CID134006475
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea
SMILESCOc1ccc(CN(C)C(=O)NCCCC(C)C)cc1F
InChIInChI=1S/C16H25FN2O2/c1-12(2)6-5-9-18-16(20)19(3)11-13-7-8-15(21-4)14(17)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,18,20)
InChIKeyZXYDFIXNKUTTQD-UHFFFAOYSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 94054624
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 87008091
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421791
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
3-[(4-fluorobenzoyl)amino]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 18144096
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78797061
N-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethoxy-N-methylbenzamide
CID 18115808
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea (CID 134006475) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea is COc1ccc(CN(C)C(=O)NCCCC(C)C)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea?
The InChIKey is ZXYDFIXNKUTTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-12(2)6-5-9-18-16(20)19(3)11-13-7-8-15(21-4)14(17)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,18,20).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea?
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea has a molecular weight of 296.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea is sourced from PubChem (CID 134006475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).