1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea

C16H21Cl2FN2O — CID 112831924

IUPAC1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea
SMILESCCCN(CC1CC1)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2FN2O/c1-3-6-21(9-11-4-5-11)16(22)20-10(2)12-7-15(19)14(18)8-13(12)17/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,22)
InChIKeyFJZSEWNSWQQANH-UHFFFAOYSA-N
MW347.26 g/mol
LogP5.03
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea

1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea (PubChem CID 112831924) has the molecular formula C16H21Cl2FN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea
PubChem CID112831924
Molecular FormulaC16H21Cl2FN2O
Molecular Weight347.26 g/mol
Exact Mass346.10
IUPAC Name1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea
SMILESCCCN(CC1CC1)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2FN2O/c1-3-6-21(9-11-4-5-11)16(22)20-10(2)12-7-15(19)14(18)8-13(12)17/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,22)
InChIKeyFJZSEWNSWQQANH-UHFFFAOYSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.26
LogP ≤ 55.03
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-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea
CID 112831917
1-(cyclopropylmethyl)-1-propyl-3-(1-pyridin-4-ylethyl)urea
CID 86999671
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea
CID 112831926
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]oxane-4-carboxamide
CID 30972064
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55472456
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 112823432
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55910328
N-[2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706405
(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 96567894
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 43226363

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea (CID 112831924) is 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea is CCCN(CC1CC1)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea?
The InChIKey is FJZSEWNSWQQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2FN2O/c1-3-6-21(9-11-4-5-11)16(22)20-10(2)12-7-15(19)14(18)8-13(12)17/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,22).
What are the key properties of 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea?
1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea has a molecular weight of 347.26 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea is sourced from PubChem (CID 112831924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).