N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine

C25H29N5O3 — CID 66683496

IUPACN-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine
SMILESCc1cccc(C=NNc2cc(N3CCOCC3)cc(OCCCc3cccc[n+]3[O-])n2)c1
InChIInChI=1S/C25H29N5O3/c1-20-6-4-7-21(16-20)19-26-28-24-17-23(29-11-14-32-15-12-29)18-25(27-24)33-13-5-9-22-8-2-3-10-30(22)31/h2-4,6-8,10,16-19H,5,9,11-15H2,1H3,(H,27,28)
InChIKeyVBYMQYGVSVUDCA-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.32
Rot. Bonds9

About N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine

N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine (PubChem CID 66683496) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine
PubChem CID66683496
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine
SMILESCc1cccc(C=NNc2cc(N3CCOCC3)cc(OCCCc3cccc[n+]3[O-])n2)c1
InChIInChI=1S/C25H29N5O3/c1-20-6-4-7-21(16-20)19-26-28-24-17-23(29-11-14-32-15-12-29)18-25(27-24)33-13-5-9-22-8-2-3-10-30(22)31/h2-4,6-8,10,16-19H,5,9,11-15H2,1H3,(H,27,28)
InChIKeyVBYMQYGVSVUDCA-UHFFFAOYSA-N
XLogP3.32
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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

N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-yloxyethoxy)pyridin-2-amine
CID 66683643
6-[2-(methylamino)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylpyridin-2-amine
CID 11314679
6-[2-(methylamino)ethoxy]-N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-ylpyridin-2-amine
CID 66683567
6-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-ylpyridin-2-amine
CID 66682225
1-methyl-3-[2-[[6-[2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethyl]imidazolidine-2-thione
CID 72963066
6-[2-(cyclohexylideneamino)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylpyridin-2-amine
CID 11224336
6-[2-(diethylamino)ethoxy]-N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-ylpyridin-2-amine
CID 66682112
2-[2-[[6-[2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethanol
CID 66682083
2-[[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethyl morpholine-4-carboxylate
CID 11431329
1-[2-[[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethyl]pyrrolidine-2,4-dione
CID 118162393
N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-phenoxypyridin-2-amine
CID 59673970
4-[2-[[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]butan-2-one
CID 59673873

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine?
The IUPAC name of N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine (CID 66683496) is N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine.
What is the SMILES notation for N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine?
The canonical SMILES for N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine is Cc1cccc(C=NNc2cc(N3CCOCC3)cc(OCCCc3cccc[n+]3[O-])n2)c1.
What is the InChIKey of N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine?
The InChIKey is VBYMQYGVSVUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-20-6-4-7-21(16-20)19-26-28-24-17-23(29-11-14-32-15-12-29)18-25(27-24)33-13-5-9-22-8-2-3-10-30(22)31/h2-4,6-8,10,16-19H,5,9,11-15H2,1H3,(H,27,28).
What are the key properties of N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine?
N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine has a molecular weight of 447.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-[3-(1-oxidopyridin-1-ium-2-yl)propoxy]pyridin-2-amine is sourced from PubChem (CID 66683496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).