bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine

C52H60N10O4 — CID 159481263

IUPACbis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine
SMILESC/C=C/CN(C)C.CCCCN(C)C.c1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.c1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/2C20H16N4O2.C6H15N.C6H13N/c2*1-2-5-15(6-3-1)21-20-22-19-8-4-7-16(24(19)23-20)14-9-10-17-18(13-14)26-12-11-25-17;2*1-4-5-6-7(2)3/h2*1-10,13H,11-12H2,(H,21,23);4-6H2,1-3H3;4-5H,6H2,1-3H3/b;;;5-4+
InChIKeyLXALKAZHZYLQMJ-KHFMOQJASA-N
MW889.12 g/mol
LogP10.29
Rot. Bonds11

About bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine

bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine (PubChem CID 159481263) has the molecular formula C52H60N10O4 and a molecular weight of 889.12 g/mol. Its IUPAC name is bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Namebis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine
PubChem CID159481263
Molecular FormulaC52H60N10O4
Molecular Weight889.12 g/mol
Exact Mass888.48
IUPAC Namebis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine
SMILESC/C=C/CN(C)C.CCCCN(C)C.c1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.c1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/2C20H16N4O2.C6H15N.C6H13N/c2*1-2-5-15(6-3-1)21-20-22-19-8-4-7-16(24(19)23-20)14-9-10-17-18(13-14)26-12-11-25-17;2*1-4-5-6-7(2)3/h2*1-10,13H,11-12H2,(H,21,23);4-6H2,1-3H3;4-5H,6H2,1-3H3/b;;;5-4+
InChIKeyLXALKAZHZYLQMJ-KHFMOQJASA-N
XLogP10.29
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 6619702
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4904109
7-(4-Benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 4906885
8-[3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 9551326
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010608
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CID 16010868
N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 16017867
N-(4-Ethoxy-3-methoxybenzyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16028885
6-[(1S)-1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
CID 73293901
2-(2,3-Dihydro-1,4-benzodioxin-5-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127035682
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127035946

Frequently Asked Questions

What is the IUPAC name of bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine?
The IUPAC name of bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine (CID 159481263) is bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine.
What is the SMILES notation for bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine?
The canonical SMILES for bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine is C/C=C/CN(C)C.CCCCN(C)C.c1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.c1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.
What is the InChIKey of bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine?
The InChIKey is LXALKAZHZYLQMJ-KHFMOQJASA-N. The full InChI is InChI=1S/2C20H16N4O2.C6H15N.C6H13N/c2*1-2-5-15(6-3-1)21-20-22-19-8-4-7-16(24(19)23-20)14-9-10-17-18(13-14)26-12-11-25-17;2*1-4-5-6-7(2)3/h2*1-10,13H,11-12H2,(H,21,23);4-6H2,1-3H3;4-5H,6H2,1-3H3/b;;;5-4+.
What are the key properties of bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine?
bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine has a molecular weight of 889.12 g/mol, XLogP of 10.29, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine is sourced from PubChem (CID 159481263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).