N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide

C26H31NO2 — CID 2927964

IUPACN-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C26H31NO2/c1-3-29-23-7-5-4-6-22(23)27-24(28)26-15-19-12-20(16-26)14-25(13-19,17-26)21-10-8-18(2)9-11-21/h4-11,19-20H,3,12-17H2,1-2H3,(H,27,28)
InChIKeyFYDIBIKTYZPDTR-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.87
Rot. Bonds5

About N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide

N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 2927964) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID2927964
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C26H31NO2/c1-3-29-23-7-5-4-6-22(23)27-24(28)26-15-19-12-20(16-26)14-25(13-19,17-26)21-10-8-18(2)9-11-21/h4-11,19-20H,3,12-17H2,1-2H3,(H,27,28)
InChIKeyFYDIBIKTYZPDTR-UHFFFAOYSA-N
XLogP5.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 2927964) is N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide is CCOc1ccccc1NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2.
What is the InChIKey of N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is FYDIBIKTYZPDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-3-29-23-7-5-4-6-22(23)27-24(28)26-15-19-12-20(16-26)14-25(13-19,17-26)21-10-8-18(2)9-11-21/h4-11,19-20H,3,12-17H2,1-2H3,(H,27,28).
What are the key properties of N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 2927964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).