4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

C27H37N5O2 — CID 87440703

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCc1ccc(N2CCN(C(C)(C)/C(=N/C3C4CC5CC3CC(C(=O)O)(C5)C4)NC#N)CC2)cc1
InChIInChI=1S/C27H37N5O2/c1-18-4-6-22(7-5-18)31-8-10-32(11-9-31)26(2,3)24(29-17-28)30-23-20-12-19-13-21(23)16-27(14-19,15-20)25(33)34/h4-7,19-21,23H,8-16H2,1-3H3,(H,29,30)(H,33,34)
InChIKeyKCEOMTTYQCYYCS-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.64
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440703) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440703
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCc1ccc(N2CCN(C(C)(C)/C(=N/C3C4CC5CC3CC(C(=O)O)(C5)C4)NC#N)CC2)cc1
InChIInChI=1S/C27H37N5O2/c1-18-4-6-22(7-5-18)31-8-10-32(11-9-31)26(2,3)24(29-17-28)30-23-20-12-19-13-21(23)16-27(14-19,15-20)25(33)34/h4-7,19-21,23H,8-16H2,1-3H3,(H,29,30)(H,33,34)
InChIKeyKCEOMTTYQCYYCS-UHFFFAOYSA-N
XLogP3.64
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (CID 87440703) is 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is Cc1ccc(N2CCN(C(C)(C)/C(=N/C3C4CC5CC3CC(C(=O)O)(C5)C4)NC#N)CC2)cc1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is KCEOMTTYQCYYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-18-4-6-22(7-5-18)31-8-10-32(11-9-31)26(2,3)24(29-17-28)30-23-20-12-19-13-21(23)16-27(14-19,15-20)25(33)34/h4-7,19-21,23H,8-16H2,1-3H3,(H,29,30)(H,33,34).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 463.63 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).