2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C22H26ClN3O5 — CID 110515753

IUPAC2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCCCCCOc1c(OC)cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN3O5/c1-3-4-5-6-11-31-22-19(26(28)29)12-17(13-20(22)30-2)15-24-25-21(27)14-16-7-9-18(23)10-8-16/h7-10,12-13,15H,3-6,11,14H2,1-2H3,(H,25,27)/b24-15-
InChIKeyRXUAOSLDIDFGPT-IWIPYMOSSA-N
MW447.92 g/mol
LogP4.91
Rot. Bonds12

About 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 110515753) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID110515753
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Name2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCCCCCOc1c(OC)cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN3O5/c1-3-4-5-6-11-31-22-19(26(28)29)12-17(13-20(22)30-2)15-24-25-21(27)14-16-7-9-18(23)10-8-16/h7-10,12-13,15H,3-6,11,14H2,1-2H3,(H,25,27)/b24-15-
InChIKeyRXUAOSLDIDFGPT-IWIPYMOSSA-N
XLogP4.91
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.91
H-Bond Donors ≤ 51
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

N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515581
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
2-(4-aminophenyl)-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110515122
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110525339
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
CID 110506854
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 110515753) is 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is CCCCCCOc1c(OC)cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is RXUAOSLDIDFGPT-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-3-4-5-6-11-31-22-19(26(28)29)12-17(13-20(22)30-2)15-24-25-21(27)14-16-7-9-18(23)10-8-16/h7-10,12-13,15H,3-6,11,14H2,1-2H3,(H,25,27)/b24-15-.
What are the key properties of 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 447.92 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 110515753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).