2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide

C29H34Cl2N8O2 — CID 70512134

IUPAC2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide
SMILESCCc1cccc(C)c1N(Cn1cncn1)C(=O)C(Cl)C(Cl)C(=O)N(Cn1cncn1)c1c(CC)cccc1CC
InChIInChI=1S/C29H34Cl2N8O2/c1-5-21-11-8-10-20(4)26(21)38(18-36-16-32-14-34-36)28(40)24(30)25(31)29(41)39(19-37-17-33-15-35-37)27-22(6-2)12-9-13-23(27)7-3/h8-17,24-25H,5-7,18-19H2,1-4H3
InChIKeyFORSSPFJMXUHAJ-UHFFFAOYSA-N
MW597.55 g/mol
LogP4.76
Rot. Bonds12

About 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide

2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide (PubChem CID 70512134) has the molecular formula C29H34Cl2N8O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide.

Molecular Properties

Compound Name2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide
PubChem CID70512134
Molecular FormulaC29H34Cl2N8O2
Molecular Weight597.55 g/mol
Exact Mass596.22
IUPAC Name2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide
SMILESCCc1cccc(C)c1N(Cn1cncn1)C(=O)C(Cl)C(Cl)C(=O)N(Cn1cncn1)c1c(CC)cccc1CC
InChIInChI=1S/C29H34Cl2N8O2/c1-5-21-11-8-10-20(4)26(21)38(18-36-16-32-14-34-36)28(40)24(30)25(31)29(41)39(19-37-17-33-15-35-37)27-22(6-2)12-9-13-23(27)7-3/h8-17,24-25H,5-7,18-19H2,1-4H3
InChIKeyFORSSPFJMXUHAJ-UHFFFAOYSA-N
XLogP4.76
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide?
The IUPAC name of 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide (CID 70512134) is 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide.
What is the SMILES notation for 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide?
The canonical SMILES for 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide is CCc1cccc(C)c1N(Cn1cncn1)C(=O)C(Cl)C(Cl)C(=O)N(Cn1cncn1)c1c(CC)cccc1CC.
What is the InChIKey of 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide?
The InChIKey is FORSSPFJMXUHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N8O2/c1-5-21-11-8-10-20(4)26(21)38(18-36-16-32-14-34-36)28(40)24(30)25(31)29(41)39(19-37-17-33-15-35-37)27-22(6-2)12-9-13-23(27)7-3/h8-17,24-25H,5-7,18-19H2,1-4H3.
What are the key properties of 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide?
2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide has a molecular weight of 597.55 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(2,6-diethylphenyl)-N'-(2-ethyl-6-methylphenyl)-N,N'-bis(1,2,4-triazol-1-ylmethyl)butanediamide is sourced from PubChem (CID 70512134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).