3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide

C25H37NO — CID 19580412

IUPAC3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide
SMILESCCC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H37NO/c1-6-21(20-9-7-19(8-10-20)17(2)3)26-22(27)25-13-18-11-23(4,15-25)14-24(5,12-18)16-25/h7-10,17-18,21H,6,11-16H2,1-5H3,(H,26,27)
InChIKeyAAHZXAGVHHRLCY-UHFFFAOYSA-N
MW367.58 g/mol
LogP6.37
Rot. Bonds5

About 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide

3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide (PubChem CID 19580412) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide
PubChem CID19580412
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide
SMILESCCC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H37NO/c1-6-21(20-9-7-19(8-10-20)17(2)3)26-22(27)25-13-18-11-23(4,15-25)14-24(5,12-18)16-25/h7-10,17-18,21H,6,11-16H2,1-5H3,(H,26,27)
InChIKeyAAHZXAGVHHRLCY-UHFFFAOYSA-N
XLogP6.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide (CID 19580412) is 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide is CCC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccc(C(C)C)cc1.
What is the InChIKey of 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide?
The InChIKey is AAHZXAGVHHRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO/c1-6-21(20-9-7-19(8-10-20)17(2)3)26-22(27)25-13-18-11-23(4,15-25)14-24(5,12-18)16-25/h7-10,17-18,21H,6,11-16H2,1-5H3,(H,26,27).
What are the key properties of 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide?
3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide has a molecular weight of 367.58 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 19580412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).