1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea

C18H19ClN4O5 — CID 110532065

IUPAC1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
SMILESCCCOc1c(OC)cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O5/c1-3-8-28-17-15(23(25)26)9-12(10-16(17)27-2)11-20-22-18(24)21-14-6-4-13(19)5-7-14/h4-7,9-11H,3,8H2,1-2H3,(H2,21,22,24)/b20-11-
InChIKeyFNSHSZRETRVXDT-JAIQZWGSSA-N
MW406.83 g/mol
LogP4.20
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea

1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea (PubChem CID 110532065) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
PubChem CID110532065
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
SMILESCCCOc1c(OC)cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O5/c1-3-8-28-17-15(23(25)26)9-12(10-16(17)27-2)11-20-22-18(24)21-14-6-4-13(19)5-7-14/h4-7,9-11H,3,8H2,1-2H3,(H2,21,22,24)/b20-11-
InChIKeyFNSHSZRETRVXDT-JAIQZWGSSA-N
XLogP4.20
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]urea
CID 110535001
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea (CID 110532065) is 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea is CCCOc1c(OC)cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea?
The InChIKey is FNSHSZRETRVXDT-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-3-8-28-17-15(23(25)26)9-12(10-16(17)27-2)11-20-22-18(24)21-14-6-4-13(19)5-7-14/h4-7,9-11H,3,8H2,1-2H3,(H2,21,22,24)/b20-11-.
What are the key properties of 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea?
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea has a molecular weight of 406.83 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 110532065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).