1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea

C14H19Cl2FN2O — CID 112831917

IUPAC1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea
SMILESCCCCN(C)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2FN2O/c1-4-5-6-19(3)14(20)18-9(2)10-7-13(17)12(16)8-11(10)15/h7-9H,4-6H2,1-3H3,(H,18,20)
InChIKeyHZJZMYWTBDTTJI-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.64
Rot. Bonds5

About 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea

1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea (PubChem CID 112831917) has the molecular formula C14H19Cl2FN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea
PubChem CID112831917
Molecular FormulaC14H19Cl2FN2O
Molecular Weight321.22 g/mol
Exact Mass320.09
IUPAC Name1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea
SMILESCCCCN(C)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2FN2O/c1-4-5-6-19(3)14(20)18-9(2)10-7-13(17)12(16)8-11(10)15/h7-9H,4-6H2,1-3H3,(H,18,20)
InChIKeyHZJZMYWTBDTTJI-UHFFFAOYSA-N
XLogP4.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea
CID 112831924
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55910328
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55472456
3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122010888
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686394
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea
CID 112831926
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
CID 56513804
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 43226363

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea?
The IUPAC name of 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea (CID 112831917) is 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea is CCCCN(C)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea?
The InChIKey is HZJZMYWTBDTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FN2O/c1-4-5-6-19(3)14(20)18-9(2)10-7-13(17)12(16)8-11(10)15/h7-9H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea?
1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea has a molecular weight of 321.22 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 112831917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).