1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

C18H19Cl2N3O2 — CID 89031591

IUPAC1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O2/c1-11(23-25)12-5-4-6-13(9-12)18(2,3)22-17(24)21-14-7-8-15(19)16(20)10-14/h4-10,25H,1-3H3,(H2,21,22,24)/b23-11+
InChIKeyZOPVXVNGASGEIR-FOKLQQMPSA-N
MW380.28 g/mol
LogP5.25
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (PubChem CID 89031591) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
PubChem CID89031591
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O2/c1-11(23-25)12-5-4-6-13(9-12)18(2,3)22-17(24)21-14-7-8-15(19)16(20)10-14/h4-10,25H,1-3H3,(H2,21,22,24)/b23-11+
InChIKeyZOPVXVNGASGEIR-FOKLQQMPSA-N
XLogP5.25
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (CID 89031591) is 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The InChIKey is ZOPVXVNGASGEIR-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-11(23-25)12-5-4-6-13(9-12)18(2,3)22-17(24)21-14-7-8-15(19)16(20)10-14/h4-10,25H,1-3H3,(H2,21,22,24)/b23-11+.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea has a molecular weight of 380.28 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 89031591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).