1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine

C20H24N2O5 — CID 23875814

IUPAC1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C20H24N2O5/c1-14(2)9-10-27-18-8-5-15(11-20(18)26-4)13-21-17-7-6-16(22(23)24)12-19(17)25-3/h5-8,11-14H,9-10H2,1-4H3/b21-13+
InChIKeyLRZCEQGGNSTUHU-FYJGNVAPSA-N
MW372.42 g/mol
LogP4.79
Rot. Bonds9

About 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine (PubChem CID 23875814) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine
PubChem CID23875814
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C20H24N2O5/c1-14(2)9-10-27-18-8-5-15(11-20(18)26-4)13-21-17-7-6-16(22(23)24)12-19(17)25-3/h5-8,11-14H,9-10H2,1-4H3/b21-13+
InChIKeyLRZCEQGGNSTUHU-FYJGNVAPSA-N
XLogP4.79
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
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-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
N-(2-methoxy-4-nitrophenyl)-1-pyridin-4-ylmethanimine
CID 3058440
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
[4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate
CID 23823839
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
N-(5-chloro-2-methylphenyl)-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126218322
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[(1R)-1-(3-nitrophenyl)ethoxy]methanimine
CID 9355033
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine?
The IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine (CID 23875814) is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine.
What is the SMILES notation for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine?
The canonical SMILES for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine is COc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(OCCC(C)C)c(OC)c1.
What is the InChIKey of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine?
The InChIKey is LRZCEQGGNSTUHU-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-14(2)9-10-27-18-8-5-15(11-20(18)26-4)13-21-17-7-6-16(22(23)24)12-19(17)25-3/h5-8,11-14H,9-10H2,1-4H3/b21-13+.
What are the key properties of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine?
1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine has a molecular weight of 372.42 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine is sourced from PubChem (CID 23875814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).