3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea

C20H20Cl2FN4O2+ — CID 91035095

IUPAC3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
SMILES[H]/N=C(\N=[C+]\C)c1c(Cl)cc(Cl)cc1-c1ccc(CNC(=O)N(O)C(C)C)c(F)c1
InChIInChI=1S/C20H19Cl2FN4O2/c1-4-25-19(24)18-15(8-14(21)9-16(18)22)12-5-6-13(17(23)7-12)10-26-20(28)27(29)11(2)3/h5-9,11,24,29H,10H2,1-3H3/p+1/b24-19-
InChIKeyWTNHHWLLPUOHOR-CLCOLTQESA-O
MW438.31 g/mol
LogP5.40
Rot. Bonds5

About 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea

3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea (PubChem CID 91035095) has the molecular formula C20H20Cl2FN4O2+ and a molecular weight of 438.31 g/mol. Its IUPAC name is 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
PubChem CID91035095
Molecular FormulaC20H20Cl2FN4O2+
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
SMILES[H]/N=C(\N=[C+]\C)c1c(Cl)cc(Cl)cc1-c1ccc(CNC(=O)N(O)C(C)C)c(F)c1
InChIInChI=1S/C20H19Cl2FN4O2/c1-4-25-19(24)18-15(8-14(21)9-16(18)22)12-5-6-13(17(23)7-12)10-26-20(28)27(29)11(2)3/h5-9,11,24,29H,10H2,1-3H3/p+1/b24-19-
InChIKeyWTNHHWLLPUOHOR-CLCOLTQESA-O
XLogP5.40
TPSA88.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
CID 89039284
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526
2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
CID 119340498
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]piperazine-1-carboxamide
CID 46884034
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide
CID 129091550
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide;hydrochloride
CID 135319921
3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
1-[4-(2-chlorophenyl)-2-fluorophenyl]-N-methylmethanamine
CID 54911260
N-[[4-(5-chloro-2-methoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 61034237
2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
CID 91141826

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
The IUPAC name of 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea (CID 91035095) is 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea.
What is the SMILES notation for 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
The canonical SMILES for 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea is [H]/N=C(\N=[C+]\C)c1c(Cl)cc(Cl)cc1-c1ccc(CNC(=O)N(O)C(C)C)c(F)c1.
What is the InChIKey of 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
The InChIKey is WTNHHWLLPUOHOR-CLCOLTQESA-O. The full InChI is InChI=1S/C20H19Cl2FN4O2/c1-4-25-19(24)18-15(8-14(21)9-16(18)22)12-5-6-13(17(23)7-12)10-26-20(28)27(29)11(2)3/h5-9,11,24,29H,10H2,1-3H3/p+1/b24-19-.
What are the key properties of 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea has a molecular weight of 438.31 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea is sourced from PubChem (CID 91035095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).