4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide

C46H66N14O6 — CID 157193279

IUPAC4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide
SMILESCCCCc1c(OCCCCc2cn(C)nn2)cc(C(=O)NC)cc1OCCCCc1cn(C)nn1.CCCCc1c(OCc2cn(C)nn2)cc(C(=O)NC)cc1OCc1cn(C)nn1
InChIInChI=1S/C26H39N7O3.C20H27N7O3/c1-5-6-13-23-24(35-14-9-7-11-21-18-32(3)30-28-21)16-20(26(34)27-2)17-25(23)36-15-10-8-12-22-19-33(4)31-29-22;1-5-6-7-17-18(29-12-15-10-26(3)24-22-15)8-14(20(28)21-2)9-19(17)30-13-16-11-27(4)25-23-16/h16-19H,5-15H2,1-4H3,(H,27,34);8-11H,5-7,12-13H2,1-4H3,(H,21,28)
InChIKeyAPYHWIBCDVIPAH-UHFFFAOYSA-N
MW911.13 g/mol
LogP5.25
Rot. Bonds26

About 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide

4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide (PubChem CID 157193279) has the molecular formula C46H66N14O6 and a molecular weight of 911.13 g/mol. Its IUPAC name is 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide.

Molecular Properties

Compound Name4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide
PubChem CID157193279
Molecular FormulaC46H66N14O6
Molecular Weight911.13 g/mol
Exact Mass910.53
IUPAC Name4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide
SMILESCCCCc1c(OCCCCc2cn(C)nn2)cc(C(=O)NC)cc1OCCCCc1cn(C)nn1.CCCCc1c(OCc2cn(C)nn2)cc(C(=O)NC)cc1OCc1cn(C)nn1
InChIInChI=1S/C26H39N7O3.C20H27N7O3/c1-5-6-13-23-24(35-14-9-7-11-21-18-32(3)30-28-21)16-20(26(34)27-2)17-25(23)36-15-10-8-12-22-19-33(4)31-29-22;1-5-6-7-17-18(29-12-15-10-26(3)24-22-15)8-14(20(28)21-2)9-19(17)30-13-16-11-27(4)25-23-16/h16-19H,5-15H2,1-4H3,(H,27,34);8-11H,5-7,12-13H2,1-4H3,(H,21,28)
InChIKeyAPYHWIBCDVIPAH-UHFFFAOYSA-N
XLogP5.25
TPSA217.96 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.13
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
3-[4-[1-[3-[(3,4-dibutyl-5-propoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-[4-[1-[3-[(3,4,5-tripropoxybenzoyl)amino]propyl]triazol-4-yl]butoxy]benzoic acid
CID 166495288
3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 129149517
3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 158477523
2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate
CID 172570739
4-(1-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 107054853
3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 162096789
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
4-(1-methyltriazol-4-yl)butaneperoxoic acid
CID 177359590
N-methyl-3-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62757928
3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052835
ethane;1-methyl-4-propyltriazole
CID 168923376

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide?
The IUPAC name of 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide (CID 157193279) is 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide.
What is the SMILES notation for 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide?
The canonical SMILES for 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide is CCCCc1c(OCCCCc2cn(C)nn2)cc(C(=O)NC)cc1OCCCCc1cn(C)nn1.CCCCc1c(OCc2cn(C)nn2)cc(C(=O)NC)cc1OCc1cn(C)nn1.
What is the InChIKey of 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide?
The InChIKey is APYHWIBCDVIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3.C20H27N7O3/c1-5-6-13-23-24(35-14-9-7-11-21-18-32(3)30-28-21)16-20(26(34)27-2)17-25(23)36-15-10-8-12-22-19-33(4)31-29-22;1-5-6-7-17-18(29-12-15-10-26(3)24-22-15)8-14(20(28)21-2)9-19(17)30-13-16-11-27(4)25-23-16/h16-19H,5-15H2,1-4H3,(H,27,34);8-11H,5-7,12-13H2,1-4H3,(H,21,28).
What are the key properties of 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide?
4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide has a molecular weight of 911.13 g/mol, XLogP of 5.25, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-methyl-3,5-bis[4-(1-methyltriazol-4-yl)butoxy]benzamide;4-butyl-N-methyl-3,5-bis[(1-methyltriazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 157193279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).