1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea

C17H16Cl3N3O2 — CID 110532392

IUPAC1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea
SMILESCC(C)Oc1c(Cl)cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H16Cl3N3O2/c1-10(2)25-16-14(19)7-11(8-15(16)20)9-21-23-17(24)22-13-5-3-12(18)4-6-13/h3-10H,1-2H3,(H2,22,23,24)/b21-9-
InChIKeySEFDIPCXDGKEMM-NKVSQWTQSA-N
MW400.69 g/mol
LogP5.59
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea

1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea (PubChem CID 110532392) has the molecular formula C17H16Cl3N3O2 and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea
PubChem CID110532392
Molecular FormulaC17H16Cl3N3O2
Molecular Weight400.69 g/mol
Exact Mass399.03
IUPAC Name1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea
SMILESCC(C)Oc1c(Cl)cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H16Cl3N3O2/c1-10(2)25-16-14(19)7-11(8-15(16)20)9-21-23-17(24)22-13-5-3-12(18)4-6-13/h3-10H,1-2H3,(H2,22,23,24)/b21-9-
InChIKeySEFDIPCXDGKEMM-NKVSQWTQSA-N
XLogP5.59
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 9243043
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507236
[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168535319
N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515613
1-(3-chlorophenyl)-3-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]urea
CID 110536999
1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea
CID 110531661
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505192
1-(4-chlorophenyl)-3-[(Z)-(4-ethylphenyl)methylideneamino]urea
CID 110538497
1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811
1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea
CID 126015956
4-chloro-N-[(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 4512927

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea (CID 110532392) is 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea is CC(C)Oc1c(Cl)cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea?
The InChIKey is SEFDIPCXDGKEMM-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H16Cl3N3O2/c1-10(2)25-16-14(19)7-11(8-15(16)20)9-21-23-17(24)22-13-5-3-12(18)4-6-13/h3-10H,1-2H3,(H2,22,23,24)/b21-9-.
What are the key properties of 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea?
1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea has a molecular weight of 400.69 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea is sourced from PubChem (CID 110532392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).