2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate

C36H50N6O4 — CID 163772746

IUPAC2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESC/C=C/Nc1nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)n1
InChIInChI=1S/C36H50N6O4/c1-6-11-13-26(9-4)24-45-32(43)28-15-19-30(20-16-28)38-35-40-34(37-23-8-3)41-36(42-35)39-31-21-17-29(18-22-31)33(44)46-25-27(10-5)14-12-7-2/h8,15-23,26-27H,6-7,9-14,24-25H2,1-5H3,(H3,37,38,39,40,41,42)/b23-8+
InChIKeyMHVNTRFMWACSMA-LIMNOBDPSA-N
MW630.83 g/mol
LogP9.05
Rot. Bonds20

About 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 163772746) has the molecular formula C36H50N6O4 and a molecular weight of 630.83 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID163772746
Molecular FormulaC36H50N6O4
Molecular Weight630.83 g/mol
Exact Mass630.39
IUPAC Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESC/C=C/Nc1nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)n1
InChIInChI=1S/C36H50N6O4/c1-6-11-13-26(9-4)24-45-32(43)28-15-19-30(20-16-28)38-35-40-34(37-23-8-3)41-36(42-35)39-31-21-17-29(18-22-31)33(44)46-25-27(10-5)14-12-7-2/h8,15-23,26-27H,6-7,9-14,24-25H2,1-5H3,(H3,37,38,39,40,41,42)/b23-8+
InChIKeyMHVNTRFMWACSMA-LIMNOBDPSA-N
XLogP9.05
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
CID 23386483
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 59071758
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 145093183
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane
CID 159737480
2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 58607396
3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 139330395
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-formylbenzoate
CID 138566584
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 4-[[4-(4-acetylanilino)-6-(4-heptan-3-yloxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;molecular hydrogen;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 159921157

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate (CID 163772746) is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate is C/C=C/Nc1nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)nc(Nc2ccc(C(=O)OCC(CC)CCCC)cc2)n1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is MHVNTRFMWACSMA-LIMNOBDPSA-N. The full InChI is InChI=1S/C36H50N6O4/c1-6-11-13-26(9-4)24-45-32(43)28-15-19-30(20-16-28)38-35-40-34(37-23-8-3)41-36(42-35)39-31-21-17-29(18-22-31)33(44)46-25-27(10-5)14-12-7-2/h8,15-23,26-27H,6-7,9-14,24-25H2,1-5H3,(H3,37,38,39,40,41,42)/b23-8+.
What are the key properties of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 630.83 g/mol, XLogP of 9.05, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 163772746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).