1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide

C27H47N3O3 — CID 66687139

IUPAC1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
SMILESCC1CCCCC1NC(=O)CC(CC(=O)NC1CCCCC1C)C(=O)NC1CCCCC1C
InChIInChI=1S/C27H47N3O3/c1-18-10-4-7-13-22(18)28-25(31)16-21(27(33)30-24-15-9-6-12-20(24)3)17-26(32)29-23-14-8-5-11-19(23)2/h18-24H,4-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyNWDVCUXGELFJOC-UHFFFAOYSA-N
MW461.69 g/mol
LogP4.47
Rot. Bonds8

About 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide

1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide (PubChem CID 66687139) has the molecular formula C27H47N3O3 and a molecular weight of 461.69 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
PubChem CID66687139
Molecular FormulaC27H47N3O3
Molecular Weight461.69 g/mol
Exact Mass461.36
IUPAC Name1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
SMILESCC1CCCCC1NC(=O)CC(CC(=O)NC1CCCCC1C)C(=O)NC1CCCCC1C
InChIInChI=1S/C27H47N3O3/c1-18-10-4-7-13-22(18)28-25(31)16-21(27(33)30-24-15-9-6-12-20(24)3)17-26(32)29-23-14-8-5-11-19(23)2/h18-24H,4-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyNWDVCUXGELFJOC-UHFFFAOYSA-N
XLogP4.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide (CID 66687139) is 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide is CC1CCCCC1NC(=O)CC(CC(=O)NC1CCCCC1C)C(=O)NC1CCCCC1C.
What is the InChIKey of 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
The InChIKey is NWDVCUXGELFJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O3/c1-18-10-4-7-13-22(18)28-25(31)16-21(27(33)30-24-15-9-6-12-20(24)3)17-26(32)29-23-14-8-5-11-19(23)2/h18-24H,4-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide has a molecular weight of 461.69 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide is sourced from PubChem (CID 66687139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).