3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid

C12H21NO5 — CID 63783484

IUPAC3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)N(CCO)CCO)C1
InChIInChI=1S/C12H21NO5/c14-6-4-13(5-7-15)11(16)9-2-1-3-10(8-9)12(17)18/h9-10,14-15H,1-8H2,(H,17,18)
InChIKeyAQVWYOQEYJFOIX-UHFFFAOYSA-N
MW259.30 g/mol
LogP-0.31
Rot. Bonds6

About 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63783484) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63783484
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)N(CCO)CCO)C1
InChIInChI=1S/C12H21NO5/c14-6-4-13(5-7-15)11(16)9-2-1-3-10(8-9)12(17)18/h9-10,14-15H,1-8H2,(H,17,18)
InChIKeyAQVWYOQEYJFOIX-UHFFFAOYSA-N
XLogP-0.31
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107482291
1-N,1-N,4-N,4-N-tetrakis(2-hydroxyethyl)cyclohexane-1,4-dicarboxamide
CID 58434361
4-[2-hydroxyethyl(propyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783137
3-[ethyl(3-hydroxypropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551173
3-[3-(dimethylamino)propyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 102995766
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
N-(2-hydroxyethyl)-N-propylcyclopentanecarboxamide
CID 60670732
3-[2-ethoxyethyl(ethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55237345
N-benzyl-N-(2-hydroxyethyl)-3-methylcyclohexane-1-carboxamide
CID 111477096
3-[ethyl(2-ethylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784340
4-[butyl(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782975
cis-(1R,3S)-3-[2-hydroxyethyl-[(2-methylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 121494451

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63783484) is 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)N(CCO)CCO)C1.
What is the InChIKey of 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AQVWYOQEYJFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c14-6-4-13(5-7-15)11(16)9-2-1-3-10(8-9)12(17)18/h9-10,14-15H,1-8H2,(H,17,18).
What are the key properties of 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63783484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).