(E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

C29H38N4O3 — CID 155807507

IUPAC(E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C29H38N4O3/c1-21(2)10-8-6-7-9-11-29(34)30-18-24-13-15-27(28(17-24)35-5)36-20-25-19-33(32-31-25)26-14-12-22(3)23(4)16-26/h8,10,12-17,19,21H,6-7,9,11,18,20H2,1-5H3,(H,30,34)/b10-8+
InChIKeyIOSLWAARRWMGKF-CSKARUKUSA-N
MW490.65 g/mol
LogP5.86
Rot. Bonds13

About (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

(E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (PubChem CID 155807507) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
PubChem CID155807507
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C29H38N4O3/c1-21(2)10-8-6-7-9-11-29(34)30-18-24-13-15-27(28(17-24)35-5)36-20-25-19-33(32-31-25)26-14-12-22(3)23(4)16-26/h8,10,12-17,19,21H,6-7,9,11,18,20H2,1-5H3,(H,30,34)/b10-8+
InChIKeyIOSLWAARRWMGKF-CSKARUKUSA-N
XLogP5.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide with MolForge

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Related Compounds

(E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 155816770
(E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide
CID 155807368
(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 145358648
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332630
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The IUPAC name of (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (CID 155807507) is (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.
What is the SMILES notation for (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The canonical SMILES for (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2ccc(C)c(C)c2)nn1.
What is the InChIKey of (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The InChIKey is IOSLWAARRWMGKF-CSKARUKUSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-21(2)10-8-6-7-9-11-29(34)30-18-24-13-15-27(28(17-24)35-5)36-20-25-19-33(32-31-25)26-14-12-22(3)23(4)16-26/h8,10,12-17,19,21H,6-7,9,11,18,20H2,1-5H3,(H,30,34)/b10-8+.
What are the key properties of (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
(E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide has a molecular weight of 490.65 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 155807507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).