acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline

C31H40ClFN4O — CID 164593452

IUPACacetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline
SMILESC#C.C=C.CCC/N=C/c1ncc(CCc2c(F)ccc(NC)c2C)cc1C.COc1ncc(Cl)cc1C
InChIInChI=1S/C20H26FN3.C7H8ClNO.C2H4.C2H2/c1-5-10-23-13-20-14(2)11-16(12-24-20)6-7-17-15(3)19(22-4)9-8-18(17)21;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h8-9,11-13,22H,5-7,10H2,1-4H3;3-4H,1-2H3;1-2H2;1-2H/b23-13+;;;
InChIKeyKPFSFXSAFCKVGF-NASQSZSQSA-N
MW539.14 g/mol
LogP7.60
Rot. Bonds8

About acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline

acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline (PubChem CID 164593452) has the molecular formula C31H40ClFN4O and a molecular weight of 539.14 g/mol. Its IUPAC name is acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline.

Molecular Properties

Compound Nameacetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline
PubChem CID164593452
Molecular FormulaC31H40ClFN4O
Molecular Weight539.14 g/mol
Exact Mass538.29
IUPAC Nameacetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline
SMILESC#C.C=C.CCC/N=C/c1ncc(CCc2c(F)ccc(NC)c2C)cc1C.COc1ncc(Cl)cc1C
InChIInChI=1S/C20H26FN3.C7H8ClNO.C2H4.C2H2/c1-5-10-23-13-20-14(2)11-16(12-24-20)6-7-17-15(3)19(22-4)9-8-18(17)21;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h8-9,11-13,22H,5-7,10H2,1-4H3;3-4H,1-2H3;1-2H2;1-2H/b23-13+;;;
InChIKeyKPFSFXSAFCKVGF-NASQSZSQSA-N
XLogP7.60
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.14
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-3-methylpyridine;ethene;3-[(6E)-1-ethenyl-6-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]ethylidene]-3-pyridinyl]-2,4-difluoro-N-methylaniline;formaldehyde
CID 164593866
5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593347
3-(5-chloro-3-methyl-2-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473297
2-chloro-3-[(6E)-1-ethenyl-6-[1-(1H-imidazol-2-yl)ethylidene]-3-pyridinyl]-4-fluoro-N-methylaniline;5-chloro-2-methoxy-3-methylpyridine;formaldehyde
CID 164594159
(6-methoxy-5-methyl-3-pyridinyl)methanamine
CID 59238572
(NZ)-N-[(6-methoxy-5-methyl-3-pyridinyl)methylidene]hydroxylamine
CID 124501175
5-chloro-2,3-dimethoxypyridine;hydrochloride
CID 91759024
2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal
CID 142330660
5-chloro-3-ethoxy-2-methoxypyridine
CID 53217397
2-(5,6-dimethoxy-3-pyridinyl)ethanamine
CID 66847650
4-(5-chloro-3-methyl-2-pyridinyl)but-3-en-1-amine
CID 170486654
2-methoxy-5-propyl-3-(trifluoromethyl)pyridine
CID 168920568

Frequently Asked Questions

What is the IUPAC name of acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline?
The IUPAC name of acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline (CID 164593452) is acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline.
What is the SMILES notation for acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline?
The canonical SMILES for acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline is C#C.C=C.CCC/N=C/c1ncc(CCc2c(F)ccc(NC)c2C)cc1C.COc1ncc(Cl)cc1C.
What is the InChIKey of acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline?
The InChIKey is KPFSFXSAFCKVGF-NASQSZSQSA-N. The full InChI is InChI=1S/C20H26FN3.C7H8ClNO.C2H4.C2H2/c1-5-10-23-13-20-14(2)11-16(12-24-20)6-7-17-15(3)19(22-4)9-8-18(17)21;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h8-9,11-13,22H,5-7,10H2,1-4H3;3-4H,1-2H3;1-2H2;1-2H/b23-13+;;;.
What are the key properties of acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline?
acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline has a molecular weight of 539.14 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-chloro-2-methoxy-3-methylpyridine;ethene;4-fluoro-N,2-dimethyl-3-[2-[5-methyl-6-(propyliminomethyl)-3-pyridinyl]ethyl]aniline is sourced from PubChem (CID 164593452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).