N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide

C21H25N3 — CID 87441337

IUPACN'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide
SMILESN#CN/C(=N\C1C2CC3CC(C2)CC1C3)C1(c2ccccc2)CC1
InChIInChI=1S/C21H25N3/c22-13-23-20(21(6-7-21)18-4-2-1-3-5-18)24-19-16-9-14-8-15(11-16)12-17(19)10-14/h1-5,14-17,19H,6-12H2,(H,23,24)
InChIKeyLEPRPRMBDGGZDQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.01
Rot. Bonds3

About N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide

N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide (PubChem CID 87441337) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide
PubChem CID87441337
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC NameN'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide
SMILESN#CN/C(=N\C1C2CC3CC(C2)CC1C3)C1(c2ccccc2)CC1
InChIInChI=1S/C21H25N3/c22-13-23-20(21(6-7-21)18-4-2-1-3-5-18)24-19-16-9-14-8-15(11-16)12-17(19)10-14/h1-5,14-17,19H,6-12H2,(H,23,24)
InChIKeyLEPRPRMBDGGZDQ-UHFFFAOYSA-N
XLogP4.01
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide
CID 87441113
4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide
CID 87441379
4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid
CID 57467497
N-[4-(2-adamantylamino)-2-methyl-4-oxobutan-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 54755819
2-(1-phenylcyclopropanecarbonyl)propanedinitrile
CID 79168773
N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
CID 141358085
phenyl N-cyano-N'-cyclopropylcarbamimidate
CID 124707135
N-cyano-N'-(5-cyano-2-adamantyl)-2-(2-fluorophenoxy)-2-methylpropanimidamide
CID 57467484
(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
CID 11624224
N'-hydroxy-1-phenylcyclopropane-1-carboximidamide
CID 59395631
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine
CID 58842600
N-deuterio-1-phenylcyclopropane-1-carboxamide
CID 175986247

Frequently Asked Questions

What is the IUPAC name of N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
The IUPAC name of N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide (CID 87441337) is N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide.
What is the SMILES notation for N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
The canonical SMILES for N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide is N#CN/C(=N\C1C2CC3CC(C2)CC1C3)C1(c2ccccc2)CC1.
What is the InChIKey of N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
The InChIKey is LEPRPRMBDGGZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c22-13-23-20(21(6-7-21)18-4-2-1-3-5-18)24-19-16-9-14-8-15(11-16)12-17(19)10-14/h1-5,14-17,19H,6-12H2,(H,23,24).
What are the key properties of N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide is sourced from PubChem (CID 87441337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).