1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea

C17H19ClFN3O — CID 52543085

IUPAC1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19ClFN3O/c1-22(14-6-3-2-4-7-14)11-5-10-20-17(23)21-16-9-8-13(19)12-15(16)18/h2-4,6-9,12H,5,10-11H2,1H3,(H2,20,21,23)
InChIKeyLWHJHIWZAOKCCX-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.13
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea

1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea (PubChem CID 52543085) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
PubChem CID52543085
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19ClFN3O/c1-22(14-6-3-2-4-7-14)11-5-10-20-17(23)21-16-9-8-13(19)12-15(16)18/h2-4,6-9,12H,5,10-11H2,1H3,(H2,20,21,23)
InChIKeyLWHJHIWZAOKCCX-UHFFFAOYSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405
1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 92511958
2-chloro-4-fluoro-N-[2-(N-methylanilino)ethyl]benzamide
CID 25395334
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea
CID 60594806
1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
CID 111105042
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
1-[3-(N-methylanilino)propyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 52626682
2,4-dichloro-N-[3-(N-methylanilino)propyl]benzamide
CID 27746785
3-(2-chloro-4-fluorophenoxy)-N-[2-(N-methylanilino)ethyl]propanamide
CID 55772708

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea (CID 52543085) is 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea is CN(CCCNC(=O)Nc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea?
The InChIKey is LWHJHIWZAOKCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-22(14-6-3-2-4-7-14)11-5-10-20-17(23)21-16-9-8-13(19)12-15(16)18/h2-4,6-9,12H,5,10-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea?
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea has a molecular weight of 335.81 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 52543085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).