4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C15H29N3O3 — CID 102629687

IUPAC4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)NCCN(C)C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H29N3O3/c1-10-12(17-14(21)16-8-9-18(4)5)7-6-11(13(19)20)15(10,2)3/h10-12H,6-9H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyGXPYVCIQFHDYGI-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.37
Rot. Bonds5

About 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102629687) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102629687
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)NCCN(C)C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H29N3O3/c1-10-12(17-14(21)16-8-9-18(4)5)7-6-11(13(19)20)15(10,2)3/h10-12H,6-9H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyGXPYVCIQFHDYGI-UHFFFAOYSA-N
XLogP1.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102629687) is 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NC(=O)NCCN(C)C)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is GXPYVCIQFHDYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-10-12(17-14(21)16-8-9-18(4)5)7-6-11(13(19)20)15(10,2)3/h10-12H,6-9H2,1-5H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 299.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102629687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).