5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide

C29H45N3O3 — CID 176728999

IUPAC5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide
SMILESCCCCC1CCC(C(=O)Nc2cc(C(N)=O)c(C3CCC(C(C)(C)C)CC3)c(C(N)=O)c2)CC1
InChIInChI=1S/C29H45N3O3/c1-5-6-7-18-8-10-20(11-9-18)28(35)32-22-16-23(26(30)33)25(24(17-22)27(31)34)19-12-14-21(15-13-19)29(2,3)4/h16-21H,5-15H2,1-4H3,(H2,30,33)(H2,31,34)(H,32,35)
InChIKeyFTYPJTJSFIXHSS-UHFFFAOYSA-N
MW483.70 g/mol
LogP6.14
Rot. Bonds8

About 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide

5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide (PubChem CID 176728999) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide
PubChem CID176728999
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Name5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide
SMILESCCCCC1CCC(C(=O)Nc2cc(C(N)=O)c(C3CCC(C(C)(C)C)CC3)c(C(N)=O)c2)CC1
InChIInChI=1S/C29H45N3O3/c1-5-6-7-18-8-10-20(11-9-18)28(35)32-22-16-23(26(30)33)25(24(17-22)27(31)34)19-12-14-21(15-13-19)29(2,3)4/h16-21H,5-15H2,1-4H3,(H2,30,33)(H2,31,34)(H,32,35)
InChIKeyFTYPJTJSFIXHSS-UHFFFAOYSA-N
XLogP6.14
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide (CID 176728999) is 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide is CCCCC1CCC(C(=O)Nc2cc(C(N)=O)c(C3CCC(C(C)(C)C)CC3)c(C(N)=O)c2)CC1.
What is the InChIKey of 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide?
The InChIKey is FTYPJTJSFIXHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-5-6-7-18-8-10-20(11-9-18)28(35)32-22-16-23(26(30)33)25(24(17-22)27(31)34)19-12-14-21(15-13-19)29(2,3)4/h16-21H,5-15H2,1-4H3,(H2,30,33)(H2,31,34)(H,32,35).
What are the key properties of 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide?
5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide has a molecular weight of 483.70 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 176728999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).