N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline

C19H23N3O4 — CID 110505013

IUPACN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
SMILESCCCOc1c(OC)cc(/C=N/Nc2ccc(C)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-5-8-26-19-17(22(23)24)10-15(11-18(19)25-4)12-20-21-16-7-6-13(2)14(3)9-16/h6-7,9-12,21H,5,8H2,1-4H3/b20-12+
InChIKeyNOSPLKUYSMZRSD-UDWIEESQSA-N
MW357.41 g/mol
LogP4.46
Rot. Bonds8

About N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline

N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline (PubChem CID 110505013) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
PubChem CID110505013
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
SMILESCCCOc1c(OC)cc(/C=N/Nc2ccc(C)c(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-5-8-26-19-17(22(23)24)10-15(11-18(19)25-4)12-20-21-16-7-6-13(2)14(3)9-16/h6-7,9-12,21H,5,8H2,1-4H3/b20-12+
InChIKeyNOSPLKUYSMZRSD-UDWIEESQSA-N
XLogP4.46
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.46
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]aniline
CID 110504876
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504940
N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110530952
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505430

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline?
The IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline (CID 110505013) is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline.
What is the SMILES notation for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline?
The canonical SMILES for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline is CCCOc1c(OC)cc(/C=N/Nc2ccc(C)c(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline?
The InChIKey is NOSPLKUYSMZRSD-UDWIEESQSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-5-8-26-19-17(22(23)24)10-15(11-18(19)25-4)12-20-21-16-7-6-13(2)14(3)9-16/h6-7,9-12,21H,5,8H2,1-4H3/b20-12+.
What are the key properties of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline?
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline has a molecular weight of 357.41 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline is sourced from PubChem (CID 110505013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).