1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea

C19H21ClN4O5 — CID 110531249

IUPAC1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
SMILESCCCCOc1c(OC)cc(/C=N\NC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O5/c1-3-4-8-29-18-16(24(26)27)9-13(10-17(18)28-2)12-21-23-19(25)22-15-7-5-6-14(20)11-15/h5-7,9-12H,3-4,8H2,1-2H3,(H2,22,23,25)/b21-12-
InChIKeyGRWMPIRGRLHJOC-MTJSOVHGSA-N
MW420.85 g/mol
LogP4.59
Rot. Bonds9

About 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea

1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea (PubChem CID 110531249) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
PubChem CID110531249
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
SMILESCCCCOc1c(OC)cc(/C=N\NC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O5/c1-3-4-8-29-18-16(24(26)27)9-13(10-17(18)28-2)12-21-23-19(25)22-15-7-5-6-14(20)11-15/h5-7,9-12H,3-4,8H2,1-2H3,(H2,22,23,25)/b21-12-
InChIKeyGRWMPIRGRLHJOC-MTJSOVHGSA-N
XLogP4.59
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812
1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 19172582
1-(3-chlorophenyl)-3-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]urea
CID 110533106
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea (CID 110531249) is 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea is CCCCOc1c(OC)cc(/C=N\NC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea?
The InChIKey is GRWMPIRGRLHJOC-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-3-4-8-29-18-16(24(26)27)9-13(10-17(18)28-2)12-21-23-19(25)22-15-7-5-6-14(20)11-15/h5-7,9-12H,3-4,8H2,1-2H3,(H2,22,23,25)/b21-12-.
What are the key properties of 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea?
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea has a molecular weight of 420.85 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 110531249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).