1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea

C17H22Cl2FN3O2 — CID 2319024

IUPAC1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1ccc(C(NC(=O)NCCCN2CCOCC2)=C(Cl)Cl)cc1F
InChIInChI=1S/C17H22Cl2FN3O2/c1-12-3-4-13(11-14(12)20)15(16(18)19)22-17(24)21-5-2-6-23-7-9-25-10-8-23/h3-4,11H,2,5-10H2,1H3,(H2,21,22,24)
InChIKeyKPVXEHCPBNMKGD-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.26
Rot. Bonds6

About 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea

1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 2319024) has the molecular formula C17H22Cl2FN3O2 and a molecular weight of 390.29 g/mol. Its IUPAC name is 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID2319024
Molecular FormulaC17H22Cl2FN3O2
Molecular Weight390.29 g/mol
Exact Mass389.11
IUPAC Name1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1ccc(C(NC(=O)NCCCN2CCOCC2)=C(Cl)Cl)cc1F
InChIInChI=1S/C17H22Cl2FN3O2/c1-12-3-4-13(11-14(12)20)15(16(18)19)22-17(24)21-5-2-6-23-7-9-25-10-8-23/h3-4,11H,2,5-10H2,1H3,(H2,21,22,24)
InChIKeyKPVXEHCPBNMKGD-UHFFFAOYSA-N
XLogP3.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-(4-morpholin-4-ylbutyl)benzamide
CID 51082239
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 84586646
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 24687436
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
N'-(4-chloro-2-methylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518449
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108897158
6-methyl-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 142825714
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 99638302
N'-(2,6-dimethylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291523
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 2319024) is 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea is Cc1ccc(C(NC(=O)NCCCN2CCOCC2)=C(Cl)Cl)cc1F.
What is the InChIKey of 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is KPVXEHCPBNMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2FN3O2/c1-12-3-4-13(11-14(12)20)15(16(18)19)22-17(24)21-5-2-6-23-7-9-25-10-8-23/h3-4,11H,2,5-10H2,1H3,(H2,21,22,24).
What are the key properties of 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 390.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 2319024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).