4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid

C26H34ClN5O2 — CID 87441241

IUPAC4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-25(2,32-9-7-31(8-10-32)21-5-3-20(27)4-6-21)23(29-16-28)30-22-18-11-17-12-19(22)15-26(13-17,14-18)24(33)34/h3-6,17-19,22H,7-15H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyLMZKZNGFSIFMDS-UHFFFAOYSA-N
MW484.04 g/mol
LogP3.99
Rot. Bonds5

About 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid

4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441241) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441241
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-25(2,32-9-7-31(8-10-32)21-5-3-20(27)4-6-21)23(29-16-28)30-22-18-11-17-12-19(22)15-26(13-17,14-18)24(33)34/h3-6,17-19,22H,7-15H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyLMZKZNGFSIFMDS-UHFFFAOYSA-N
XLogP3.99
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-(4-Chloro-2-fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210724
4-[[1-(Cyanoamino)-2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440542
4-[[1-(Cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87440682
4-[[1-(Cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440856
4-[[1-(Cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441097
4-[[2-[4-(3-Chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441126
4-[[2-[4-(2-Chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441404
4-[[1-(Cyanoamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441435
4-[[1-(Cyanoamino)-2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441464
4-[[2-[4-(4-Chloro-2-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441483
4-[[1-(Cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87441520
4-[[2-[4-[2-Chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441761

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441241) is 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is LMZKZNGFSIFMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-25(2,32-9-7-31(8-10-32)21-5-3-20(27)4-6-21)23(29-16-28)30-22-18-11-17-12-19(22)15-26(13-17,14-18)24(33)34/h3-6,17-19,22H,7-15H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 484.04 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).