N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide

C25H29NO2 — CID 2953928

IUPACN-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide
SMILESCCOc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1
InChIInChI=1S/C25H29NO2/c1-2-28-22-10-8-21(9-11-22)26-23(27)25-15-18-12-19(16-25)14-24(13-18,17-25)20-6-4-3-5-7-20/h3-11,18-19H,2,12-17H2,1H3,(H,26,27)
InChIKeyHLHKTULBVKQSAH-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.56
Rot. Bonds5

About N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide

N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide (PubChem CID 2953928) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide
PubChem CID2953928
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC NameN-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide
SMILESCCOc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1
InChIInChI=1S/C25H29NO2/c1-2-28-22-10-8-21(9-11-22)26-23(27)25-15-18-12-19(16-25)14-24(13-18,17-25)20-6-4-3-5-7-20/h3-11,18-19H,2,12-17H2,1H3,(H,26,27)
InChIKeyHLHKTULBVKQSAH-UHFFFAOYSA-N
XLogP5.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide (CID 2953928) is N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide is CCOc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide?
The InChIKey is HLHKTULBVKQSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-2-28-22-10-8-21(9-11-22)26-23(27)25-15-18-12-19(16-25)14-24(13-18,17-25)20-6-4-3-5-7-20/h3-11,18-19H,2,12-17H2,1H3,(H,26,27).
What are the key properties of N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide?
N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 2953928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).