2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol

C29H34F2N4O — CID 144862488

IUPAC2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol
SMILESC/C=N/c1cc(C#CCCO)cnc1C.CCc1ccc(CCc2ccc(C(F)F)nc2)c(NC)c1
InChIInChI=1S/C17H20F2N2.C12H14N2O/c1-3-12-4-7-14(16(10-12)20-2)8-5-13-6-9-15(17(18)19)21-11-13;1-3-13-12-8-11(6-4-5-7-15)9-14-10(12)2/h4,6-7,9-11,17,20H,3,5,8H2,1-2H3;3,8-9,15H,5,7H2,1-2H3/b;13-3+
InChIKeyYDVXTJJNSSHIJE-HTMHAVNMSA-N
MW492.61 g/mol
LogP6.25
Rot. Bonds8

About 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol

2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol (PubChem CID 144862488) has the molecular formula C29H34F2N4O and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol.

Molecular Properties

Compound Name2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol
PubChem CID144862488
Molecular FormulaC29H34F2N4O
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol
SMILESC/C=N/c1cc(C#CCCO)cnc1C.CCc1ccc(CCc2ccc(C(F)F)nc2)c(NC)c1
InChIInChI=1S/C17H20F2N2.C12H14N2O/c1-3-12-4-7-14(16(10-12)20-2)8-5-13-6-9-15(17(18)19)21-11-13;1-3-13-12-8-11(6-4-5-7-15)9-14-10(12)2/h4,6-7,9-11,17,20H,3,5,8H2,1-2H3;3,8-9,15H,5,7H2,1-2H3/b;13-3+
InChIKeyYDVXTJJNSSHIJE-HTMHAVNMSA-N
XLogP6.25
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[4-[[6-(difluoromethyl)-3-pyridinyl]methoxy]-3-methoxyphenyl]methyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol
CID 118009845
4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol
CID 144746531
N,2-dimethyl-5-propylpyridin-3-amine
CID 170634867
4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974717
2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol
CID 59191270
ethane;5-ethyl-N-methyl-2-[(2-methylphenoxy)methyl]aniline;propanal
CID 144933057
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
CID 139390808
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
5-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-3-ylpyridine-2-carboxamide
CID 62958620
1-bromo-4-ethylbenzene;but-3-yn-1-ol;bis(carbon dioxide);4-(4-ethylphenyl)but-3-yn-1-ol
CID 167689129
2-(difluoromethyl)-5-ethyl-4-methylpyridine
CID 176699020

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol?
The IUPAC name of 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol (CID 144862488) is 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol.
What is the SMILES notation for 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol?
The canonical SMILES for 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol is C/C=N/c1cc(C#CCCO)cnc1C.CCc1ccc(CCc2ccc(C(F)F)nc2)c(NC)c1.
What is the InChIKey of 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol?
The InChIKey is YDVXTJJNSSHIJE-HTMHAVNMSA-N. The full InChI is InChI=1S/C17H20F2N2.C12H14N2O/c1-3-12-4-7-14(16(10-12)20-2)8-5-13-6-9-15(17(18)19)21-11-13;1-3-13-12-8-11(6-4-5-7-15)9-14-10(12)2/h4,6-7,9-11,17,20H,3,5,8H2,1-2H3;3,8-9,15H,5,7H2,1-2H3/b;13-3+.
What are the key properties of 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol?
2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol has a molecular weight of 492.61 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(difluoromethyl)-3-pyridinyl]ethyl]-5-ethyl-N-methylaniline;4-[5-(ethylideneamino)-6-methyl-3-pyridinyl]but-3-yn-1-ol is sourced from PubChem (CID 144862488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).