1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea

C18H18ClF2N3O3 — CID 2954215

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(OC(C)C(=O)NNC(=O)Nc2ccc(F)cc2F)cc(C)c1Cl
InChIInChI=1S/C18H18ClF2N3O3/c1-9-6-13(7-10(2)16(9)19)27-11(3)17(25)23-24-18(26)22-15-5-4-12(20)8-14(15)21/h4-8,11H,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyKNSWIKBFSBLVPB-UHFFFAOYSA-N
MW397.81 g/mol
LogP3.86
Rot. Bonds4

About 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea

1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea (PubChem CID 2954215) has the molecular formula C18H18ClF2N3O3 and a molecular weight of 397.81 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea
PubChem CID2954215
Molecular FormulaC18H18ClF2N3O3
Molecular Weight397.81 g/mol
Exact Mass397.10
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(OC(C)C(=O)NNC(=O)Nc2ccc(F)cc2F)cc(C)c1Cl
InChIInChI=1S/C18H18ClF2N3O3/c1-9-6-13(7-10(2)16(9)19)27-11(3)17(25)23-24-18(26)22-15-5-4-12(20)8-14(15)21/h4-8,11H,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyKNSWIKBFSBLVPB-UHFFFAOYSA-N
XLogP3.86
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.86
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

N-(4-bromo-2-methylphenyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 19228929
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 7961263
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)propanamide
CID 19191633
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 133164196
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylphenyl)propanamide
CID 19191588
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 21173368
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 734849
1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea
CID 2206816
1-(2,4-difluorophenyl)-3-[(3-propan-2-yloxybenzoyl)amino]urea
CID 17265711
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 972200
ethyl N-[(2,4-difluorophenyl)carbamoylamino]carbamate
CID 51178974
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 21367472

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea (CID 2954215) is 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea is Cc1cc(OC(C)C(=O)NNC(=O)Nc2ccc(F)cc2F)cc(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea?
The InChIKey is KNSWIKBFSBLVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O3/c1-9-6-13(7-10(2)16(9)19)27-11(3)17(25)23-24-18(26)22-15-5-4-12(20)8-14(15)21/h4-8,11H,1-3H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea?
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea has a molecular weight of 397.81 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 2954215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).