1-anilino-4-tert-butylcycloheptane-1-carboxylic acid

C18H27NO2 — CID 65095079

IUPAC1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
SMILESCC(C)(C)C1CCCC(Nc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C18H27NO2/c1-17(2,3)14-8-7-12-18(13-11-14,16(20)21)19-15-9-5-4-6-10-15/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3,(H,20,21)
InChIKeyINTYRRWOTRHFNA-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.55
Rot. Bonds3

About 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid

1-anilino-4-tert-butylcycloheptane-1-carboxylic acid (PubChem CID 65095079) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
PubChem CID65095079
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
SMILESCC(C)(C)C1CCCC(Nc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C18H27NO2/c1-17(2,3)14-8-7-12-18(13-11-14,16(20)21)19-15-9-5-4-6-10-15/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3,(H,20,21)
InChIKeyINTYRRWOTRHFNA-UHFFFAOYSA-N
XLogP4.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid (CID 65095079) is 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid is CC(C)(C)C1CCCC(Nc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid?
The InChIKey is INTYRRWOTRHFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)14-8-7-12-18(13-11-14,16(20)21)19-15-9-5-4-6-10-15/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3,(H,20,21).
What are the key properties of 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid?
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-4-tert-butylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65095079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).