4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide

C26H36N6O — CID 87440639

IUPAC4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H36N6O/c1-25(2,32-10-8-31(9-11-32)21-6-4-3-5-7-21)24(29-17-27)30-22-19-12-18-13-20(22)16-26(14-18,15-19)23(28)33/h3-7,18-20,22H,8-16H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyJIXCMUXHBZJCOD-UHFFFAOYSA-N
MW448.62 g/mol
LogP2.74
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide (PubChem CID 87440639) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
PubChem CID87440639
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H36N6O/c1-25(2,32-10-8-31(9-11-32)21-6-4-3-5-7-21)24(29-17-27)30-22-19-12-18-13-20(22)16-26(14-18,15-19)23(28)33/h3-7,18-20,22H,8-16H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyJIXCMUXHBZJCOD-UHFFFAOYSA-N
XLogP2.74
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide (CID 87440639) is 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide is CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
The InChIKey is JIXCMUXHBZJCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-25(2,32-10-8-31(9-11-32)21-6-4-3-5-7-21)24(29-17-27)30-22-19-12-18-13-20(22)16-26(14-18,15-19)23(28)33/h3-7,18-20,22H,8-16H2,1-2H3,(H2,28,33)(H,29,30).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide has a molecular weight of 448.62 g/mol, XLogP of 2.74, 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-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87440639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).