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

C39H63N3O3 — CID 67414309

IUPAC1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide
SMILESCCC(C)C1CCCCC1NC(=O)c1cc(C(=O)NC2CCCCC2C(C)CC)cc(C(=O)NC2CCCCC2C(C)CC)c1
InChIInChI=1S/C39H63N3O3/c1-7-25(4)31-16-10-13-19-34(31)40-37(43)28-22-29(38(44)41-35-20-14-11-17-32(35)26(5)8-2)24-30(23-28)39(45)42-36-21-15-12-18-33(36)27(6)9-3/h22-27,31-36H,7-21H2,1-6H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyXHZIRJNQPFVNKC-UHFFFAOYSA-N
MW621.95 g/mol
LogP8.69
Rot. Bonds12

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

1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide (PubChem CID 67414309) 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-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide
PubChem CID67414309
Molecular FormulaC39H63N3O3
Molecular Weight621.95 g/mol
Exact Mass621.49
IUPAC Name1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide
SMILESCCC(C)C1CCCCC1NC(=O)c1cc(C(=O)NC2CCCCC2C(C)CC)cc(C(=O)NC2CCCCC2C(C)CC)c1
InChIInChI=1S/C39H63N3O3/c1-7-25(4)31-16-10-13-19-34(31)40-37(43)28-22-29(38(44)41-35-20-14-11-17-32(35)26(5)8-2)24-30(23-28)39(45)42-36-21-15-12-18-33(36)27(6)9-3/h22-27,31-36H,7-21H2,1-6H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyXHZIRJNQPFVNKC-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

4-amino-3,5-dichloro-N-(2-propan-2-ylcyclohexyl)benzamide
CID 82813808
1-N,3-N,5-N-tris(2,3-diethylcyclohexyl)benzene-1,3,5-tricarboxamide
CID 67992247
2-butan-2-yl-N-methylcyclooctan-1-amine;ethanol
CID 71071102
2-butan-2-yl-N-methylcyclooctan-1-amine;propan-1-ol
CID 71071601
N-[2-(hydroxymethyl)cyclohexyl]-3,5-dimethylbenzamide
CID 103798546
5,6-dichloro-N-(2-propan-2-ylcyclohexyl)pyridine-3-carboxamide
CID 78926017
3-chloro-N-[2-(4-methylpentan-2-yl)cyclohexyl]pyrazine-2-carboxamide
CID 11508087
3-N-butan-2-yl-1-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051430
3,5-diamino-N-(2-methylcyclohexyl)benzamide
CID 61090027
2,4-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 58475112
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide
CID 58076376

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide (CID 67414309) is 1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide is CCC(C)C1CCCCC1NC(=O)c1cc(C(=O)NC2CCCCC2C(C)CC)cc(C(=O)NC2CCCCC2C(C)CC)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide?
The InChIKey is XHZIRJNQPFVNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N3O3/c1-7-25(4)31-16-10-13-19-34(31)40-37(43)28-22-29(38(44)41-35-20-14-11-17-32(35)26(5)8-2)24-30(23-28)39(45)42-36-21-15-12-18-33(36)27(6)9-3/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-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(2-butan-2-ylcyclohexyl)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-butan-2-ylcyclohexyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 67414309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).