4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid

C22H30N2O3 — CID 66628595

IUPAC4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCN(c1ccccc1)C(C)(C)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C22H30N2O3/c1-21(2,24(3)17-7-5-4-6-8-17)19(25)23-18-15-9-14-10-16(18)13-22(11-14,12-15)20(26)27/h4-8,14-16,18H,9-13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyZYTDMPVFNVPAFE-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.30
Rot. Bonds5

About 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 66628595) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID66628595
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCN(c1ccccc1)C(C)(C)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C22H30N2O3/c1-21(2,24(3)17-7-5-4-6-8-17)19(25)23-18-15-9-14-10-16(18)13-22(11-14,12-15)20(26)27/h4-8,14-16,18H,9-13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyZYTDMPVFNVPAFE-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid (CID 66628595) is 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid is CN(c1ccccc1)C(C)(C)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is ZYTDMPVFNVPAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-21(2,24(3)17-7-5-4-6-8-17)19(25)23-18-15-9-14-10-16(18)13-22(11-14,12-15)20(26)27/h4-8,14-16,18H,9-13H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 370.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 66628595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).