N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline

C17H22N3O+ — CID 140695984

IUPACN-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline
SMILESCCCC[n+]1ccc(/C=N/Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H21N3O/c1-3-4-11-20-12-9-15(10-13-20)14-18-19-16-5-7-17(21-2)8-6-16/h5-10,12-14H,3-4,11H2,1-2H3/p+1
InChIKeyVMQLHYMTPNVPCE-UHFFFAOYSA-O
MW284.38 g/mol
LogP3.23
Rot. Bonds7

About N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline

N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline (PubChem CID 140695984) has the molecular formula C17H22N3O+ and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline
PubChem CID140695984
Molecular FormulaC17H22N3O+
Molecular Weight284.38 g/mol
Exact Mass284.18
IUPAC NameN-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline
SMILESCCCC[n+]1ccc(/C=N/Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H21N3O/c1-3-4-11-20-12-9-15(10-13-20)14-18-19-16-5-7-17(21-2)8-6-16/h5-10,12-14H,3-4,11H2,1-2H3/p+1
InChIKeyVMQLHYMTPNVPCE-UHFFFAOYSA-O
XLogP3.23
TPSA37.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 135510327
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-N,N-dimethylaniline
CID 21238347
(E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
CID 11193273
N-(benzylideneamino)-4-nonoxyaniline
CID 69412434
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110509009
4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 58637419
4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7824518
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide
CID 158707807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline?
The IUPAC name of N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline (CID 140695984) is N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline?
The canonical SMILES for N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline is CCCC[n+]1ccc(/C=N/Nc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline?
The InChIKey is VMQLHYMTPNVPCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O/c1-3-4-11-20-12-9-15(10-13-20)14-18-19-16-5-7-17(21-2)8-6-16/h5-10,12-14H,3-4,11H2,1-2H3/p+1.
What are the key properties of N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline?
N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline has a molecular weight of 284.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-butylpyridin-1-ium-4-yl)methylideneamino]-4-methoxyaniline is sourced from PubChem (CID 140695984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).