1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid

C20H23NO3 — CID 70131556

IUPAC1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCN(C)c1ccc(C(=O)C2(C(=O)O)CCCCC2)c2ccccc12
InChIInChI=1S/C20H23NO3/c1-21(2)17-11-10-16(14-8-4-5-9-15(14)17)18(22)20(19(23)24)12-6-3-7-13-20/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,23,24)
InChIKeyPABLGTQLARERAL-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.12
Rot. Bonds4

About 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid

1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 70131556) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID70131556
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCN(C)c1ccc(C(=O)C2(C(=O)O)CCCCC2)c2ccccc12
InChIInChI=1S/C20H23NO3/c1-21(2)17-11-10-16(14-8-4-5-9-15(14)17)18(22)20(19(23)24)12-6-3-7-13-20/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,23,24)
InChIKeyPABLGTQLARERAL-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid (CID 70131556) is 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid is CN(C)c1ccc(C(=O)C2(C(=O)O)CCCCC2)c2ccccc12.
What is the InChIKey of 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is PABLGTQLARERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-21(2)17-11-10-16(14-8-4-5-9-15(14)17)18(22)20(19(23)24)12-6-3-7-13-20/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid?
1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)naphthalene-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70131556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).