4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid

C22H27N3O2 — CID 91533312

IUPAC4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid
SMILESCC(CC#N)(/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-21(7-8-23,17-5-3-2-4-6-17)19(24)25-18-15-9-14-10-16(18)13-22(11-14,12-15)20(26)27/h2-6,14-16,18H,7,9-13H2,1H3,(H2,24,25)(H,26,27)
InChIKeyUUUMSLUQHBKWDI-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.49
Rot. Bonds5

About 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid

4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid (PubChem CID 91533312) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid
PubChem CID91533312
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid
SMILESCC(CC#N)(/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-21(7-8-23,17-5-3-2-4-6-17)19(24)25-18-15-9-14-10-16(18)13-22(11-14,12-15)20(26)27/h2-6,14-16,18H,7,9-13H2,1H3,(H2,24,25)(H,26,27)
InChIKeyUUUMSLUQHBKWDI-UHFFFAOYSA-N
XLogP3.49
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(Cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441133
4-[[1-(Cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441261
4-[[1-Amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 90688822
4-[[[1-(4-Chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid
CID 87440848
4-[[1-(Cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441235
4-[[1-(Cyanoamino)-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87441256
4-[[1-(Cyanoamino)-2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propylidene]amino]adamantane-1-carboxylic acid
CID 87441432
4-[[(Cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid
CID 87441468
4-[[1-(Cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid
CID 87441965
4-[[1-Amino-3-cyano-2-methyl-2-[4-(2-methylphenyl)piperidin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 91030390

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid (CID 91533312) is 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid is CC(CC#N)(/C(N)=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccccc1.
What is the InChIKey of 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid?
The InChIKey is UUUMSLUQHBKWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-21(7-8-23,17-5-3-2-4-6-17)19(24)25-18-15-9-14-10-16(18)13-22(11-14,12-15)20(26)27/h2-6,14-16,18H,7,9-13H2,1H3,(H2,24,25)(H,26,27).
What are the key properties of 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid?
4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid has a molecular weight of 365.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 91533312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).