1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide

C39H63N3O3 — CID 67992247

IUPAC1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide
SMILESCCC1CCCC(NC(=O)c2cc(C(=O)NC3CCCC(CC)C3CC)cc(C(=O)NC3CCCC(CC)C3CC)c2)C1CC
InChIInChI=1S/C39H63N3O3/c1-7-25-16-13-19-34(31(25)10-4)40-37(43)28-22-29(38(44)41-35-20-14-17-26(8-2)32(35)11-5)24-30(23-28)39(45)42-36-21-15-18-27(9-3)33(36)12-6/h22-27,31-36H,7-21H2,1-6H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyCBDGRBSKZXCESE-UHFFFAOYSA-N
MW621.95 g/mol
LogP8.69
Rot. Bonds12

About 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide (PubChem CID 67992247) has the molecular formula C39H63N3O3 and a molecular weight of 621.95 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide
PubChem CID67992247
Molecular FormulaC39H63N3O3
Molecular Weight621.95 g/mol
Exact Mass621.49
IUPAC Name1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide
SMILESCCC1CCCC(NC(=O)c2cc(C(=O)NC3CCCC(CC)C3CC)cc(C(=O)NC3CCCC(CC)C3CC)c2)C1CC
InChIInChI=1S/C39H63N3O3/c1-7-25-16-13-19-34(31(25)10-4)40-37(43)28-22-29(38(44)41-35-20-14-17-26(8-2)32(35)11-5)24-30(23-28)39(45)42-36-21-15-18-27(9-3)33(36)12-6/h22-27,31-36H,7-21H2,1-6H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyCBDGRBSKZXCESE-UHFFFAOYSA-N
XLogP8.69
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.95
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 103909256
3-bromo-N-[2-(bromomethyl)cyclopentyl]-5-methylbenzamide
CID 106366494
3-bromo-N-[(1S,2R)-2-hydroxycyclopentyl]-5-methylbenzamide
CID 99636900
N-[2-(hydroxymethyl)cyclohexyl]-3,5-dimethylbenzamide
CID 103798546
1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide
CID 67414309
4-carbamothioyl-N-(2-ethylcyclohexyl)benzamide
CID 47355548
3-amino-N-(2-ethylcyclohexyl)-4-methylbenzamide
CID 43706938
3,5-dichloro-N-[2-(chloromethyl)cyclopentyl]benzamide
CID 106366031
2-chloro-6-(ethylamino)-N-(2-ethylcyclohexyl)pyridine-4-carboxamide
CID 63499362
N-(3-ethyl-2-methylcyclohexyl)-2-fluoropyridine-4-carboxamide
CID 123635888
N-(2-ethylcyclohexyl)-3-methyl-4-(methylamino)benzamide
CID 63213551
N-[2-(aminomethyl)cyclopentyl]-4-bromo-3,5-dimethoxybenzamide
CID 119600547

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide (CID 67992247) is 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide is CCC1CCCC(NC(=O)c2cc(C(=O)NC3CCCC(CC)C3CC)cc(C(=O)NC3CCCC(CC)C3CC)c2)C1CC.
What is the InChIKey of 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide?
The InChIKey is CBDGRBSKZXCESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N3O3/c1-7-25-16-13-19-34(31(25)10-4)40-37(43)28-22-29(38(44)41-35-20-14-17-26(8-2)32(35)11-5)24-30(23-28)39(45)42-36-21-15-18-27(9-3)33(36)12-6/h22-27,31-36H,7-21H2,1-6H3,(H,40,43)(H,41,44)(H,42,45).
What are the key properties of 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide has a molecular weight of 621.95 g/mol, XLogP of 8.69, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 67992247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).