4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide

C22H28N4O — CID 87440507

IUPAC4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)c1ccccc1
InChIInChI=1S/C22H28N4O/c1-21(2,17-6-4-3-5-7-17)20(25-13-23)26-18-15-8-14-9-16(18)12-22(10-14,11-15)19(24)27/h3-7,14-16,18H,8-12H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyJYZDCPSWCCELDO-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.11
Rot. Bonds4

About 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 87440507) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide
PubChem CID87440507
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)c1ccccc1
InChIInChI=1S/C22H28N4O/c1-21(2,17-6-4-3-5-7-17)20(25-13-23)26-18-15-8-14-9-16(18)12-22(10-14,11-15)19(24)27/h3-7,14-16,18H,8-12H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyJYZDCPSWCCELDO-UHFFFAOYSA-N
XLogP3.11
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide (CID 87440507) is 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide is CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)c1ccccc1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is JYZDCPSWCCELDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-21(2,17-6-4-3-5-7-17)20(25-13-23)26-18-15-8-14-9-16(18)12-22(10-14,11-15)19(24)27/h3-7,14-16,18H,8-12H2,1-2H3,(H2,24,27)(H,25,26).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87440507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).