3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid

C31H41NO3 — CID 44625662

IUPAC3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C31H41NO3/c1-32(8-7-21-5-3-2-4-6-21)26(33)28-11-22-9-23(12-28)16-30(15-22,19-28)31-17-24-10-25(18-31)14-29(13-24,20-31)27(34)35/h2-6,22-25H,7-20H2,1H3,(H,34,35)
InChIKeyHZBHJCGNWLYCKN-UHFFFAOYSA-N
MW475.67 g/mol
LogP5.95
Rot. Bonds6

About 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid

3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid (PubChem CID 44625662) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
PubChem CID44625662
Molecular FormulaC31H41NO3
Molecular Weight475.67 g/mol
Exact Mass475.31
IUPAC Name3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C31H41NO3/c1-32(8-7-21-5-3-2-4-6-21)26(33)28-11-22-9-23(12-28)16-30(15-22,19-28)31-17-24-10-25(18-31)14-29(13-24,20-31)27(34)35/h2-6,22-25H,7-20H2,1H3,(H,34,35)
InChIKeyHZBHJCGNWLYCKN-UHFFFAOYSA-N
XLogP5.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(hydroxymethyl)-N-methyl-N-(2-phenylethyl)oxetane-3-carboxamide
CID 115185456
1-amino-N-methyl-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 54871932
methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
CID 58493862
methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
CID 58493851
N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
CID 51114247
1-carbamothioyl-N-methyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 80591313
3-amino-N-methyl-N-(2-phenylethyl)cyclobutane-1-carboxamide
CID 115161711
N-methyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]adamantane-1-carboxamide
CID 18411925
1-[methyl(2-phenylethyl)carbamoyl]-5-phenylpiperidine-3-carboxylic acid
CID 69260657
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493845
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid (CID 44625662) is 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid is CN(CCc1ccccc1)C(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)O)(C5)C1)C4)(C3)C2.
What is the InChIKey of 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
The InChIKey is HZBHJCGNWLYCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-32(8-7-21-5-3-2-4-6-21)26(33)28-11-22-9-23(12-28)16-30(15-22,19-28)31-17-24-10-25(18-31)14-29(13-24,20-31)27(34)35/h2-6,22-25H,7-20H2,1H3,(H,34,35).
What are the key properties of 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid?
3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid has a molecular weight of 475.67 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(2-phenylethyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 44625662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).