4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide

C28H44N2O2 — CID 169283703

IUPAC4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide
SMILESCCC(C)C1CCC(c2cc(C3CCC(C(C)CC)CC3)c(C(N)=O)cc2C(N)=O)CC1
InChIInChI=1S/C28H44N2O2/c1-5-17(3)19-7-11-21(12-8-19)23-15-24(26(28(30)32)16-25(23)27(29)31)22-13-9-20(10-14-22)18(4)6-2/h15-22H,5-14H2,1-4H3,(H2,29,31)(H2,30,32)
InChIKeyFDTDQIHWQIWFRF-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.52
Rot. Bonds8

About 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide

4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide (PubChem CID 169283703) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide
PubChem CID169283703
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide
SMILESCCC(C)C1CCC(c2cc(C3CCC(C(C)CC)CC3)c(C(N)=O)cc2C(N)=O)CC1
InChIInChI=1S/C28H44N2O2/c1-5-17(3)19-7-11-21(12-8-19)23-15-24(26(28(30)32)16-25(23)27(29)31)22-13-9-20(10-14-22)18(4)6-2/h15-22H,5-14H2,1-4H3,(H2,29,31)(H2,30,32)
InChIKeyFDTDQIHWQIWFRF-UHFFFAOYSA-N
XLogP6.52
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
The IUPAC name of 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide (CID 169283703) is 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide is CCC(C)C1CCC(c2cc(C3CCC(C(C)CC)CC3)c(C(N)=O)cc2C(N)=O)CC1.
What is the InChIKey of 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
The InChIKey is FDTDQIHWQIWFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-5-17(3)19-7-11-21(12-8-19)23-15-24(26(28(30)32)16-25(23)27(29)31)22-13-9-20(10-14-22)18(4)6-2/h15-22H,5-14H2,1-4H3,(H2,29,31)(H2,30,32).
What are the key properties of 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide?
4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide has a molecular weight of 440.67 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-butan-2-ylcyclohexyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 169283703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).