3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline

C17H18ClN3O4 — CID 110506514

IUPAC3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
SMILESCCOc1c(OC)cc(/C=N/Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O4/c1-4-25-17-15(21(22)23)7-12(8-16(17)24-3)10-19-20-13-6-5-11(2)14(18)9-13/h5-10,20H,4H2,1-3H3/b19-10+
InChIKeyAGYDWZRVQJIDLV-VXLYETTFSA-N
MW363.80 g/mol
LogP4.41
Rot. Bonds7

About 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline

3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline (PubChem CID 110506514) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
PubChem CID110506514
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
SMILESCCOc1c(OC)cc(/C=N/Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O4/c1-4-25-17-15(21(22)23)7-12(8-16(17)24-3)10-19-20-13-6-5-11(2)14(18)9-13/h5-10,20H,4H2,1-3H3/b19-10+
InChIKeyAGYDWZRVQJIDLV-VXLYETTFSA-N
XLogP4.41
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.41
H-Bond Donors ≤ 51
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

N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504940
3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506565
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline (CID 110506514) is 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline is CCOc1c(OC)cc(/C=N/Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The InChIKey is AGYDWZRVQJIDLV-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-4-25-17-15(21(22)23)7-12(8-16(17)24-3)10-19-20-13-6-5-11(2)14(18)9-13/h5-10,20H,4H2,1-3H3/b19-10+.
What are the key properties of 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline has a molecular weight of 363.80 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 110506514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).