1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea

C17H18FN3O3 — CID 2978395

IUPAC1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea
SMILESCc1ccc(OCC(=O)NNC(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H18FN3O3/c1-11-3-8-15(9-12(11)2)24-10-16(22)20-21-17(23)19-14-6-4-13(18)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyIRDNASWYOMSLAO-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.67
Rot. Bonds4

About 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea

1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea (PubChem CID 2978395) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea
PubChem CID2978395
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea
SMILESCc1ccc(OCC(=O)NNC(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H18FN3O3/c1-11-3-8-15(9-12(11)2)24-10-16(22)20-21-17(23)19-14-6-4-13(18)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyIRDNASWYOMSLAO-UHFFFAOYSA-N
XLogP2.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-methylphenyl)urea
CID 18871077
2-(3,4-dimethylphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 9153670
N-(3-bromo-4-methylphenyl)-2-(4-fluorophenoxy)acetamide
CID 7818077
2-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 7316235
2-chloro-N'-[2-(3,4-dimethylphenoxy)acetyl]-4-fluorobenzohydrazide
CID 27569390
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 4947508
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
N-(5-chloro-2-fluorophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2554397
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea (CID 2978395) is 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea is Cc1ccc(OCC(=O)NNC(=O)Nc2ccc(F)cc2)cc1C.
What is the InChIKey of 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea?
The InChIKey is IRDNASWYOMSLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11-3-8-15(9-12(11)2)24-10-16(22)20-21-17(23)19-14-6-4-13(18)5-7-14/h3-9H,10H2,1-2H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea?
1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea has a molecular weight of 331.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 2978395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).