N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide

C22H24N4O — CID 168542634

IUPACN-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide
SMILESCc1ccc(NC=C(C#N)C#N)cc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24N4O/c1-14-2-3-19(25-13-18(11-23)12-24)7-20(14)26-21(27)22-8-15-4-16(9-22)6-17(5-15)10-22/h2-3,7,13,15-17,25H,4-6,8-10H2,1H3,(H,26,27)
InChIKeyJOFMEMKGTRBLFR-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.49
Rot. Bonds4

About N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide

N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide (PubChem CID 168542634) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide
PubChem CID168542634
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC NameN-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide
SMILESCc1ccc(NC=C(C#N)C#N)cc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24N4O/c1-14-2-3-19(25-13-18(11-23)12-24)7-20(14)26-21(27)22-8-15-4-16(9-22)6-17(5-15)10-22/h2-3,7,13,15-17,25H,4-6,8-10H2,1H3,(H,26,27)
InChIKeyJOFMEMKGTRBLFR-UHFFFAOYSA-N
XLogP4.49
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)acetamide
CID 4921129
2-(1-adamantyl)-N-(2-methylphenyl)acetamide
CID 5151658
N-[4-[3-(4-cyanophenyl)-1-adamantyl]phenyl]hexanamide
CID 118727005
N-[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]phenyl]-N'-hydroxyoctanediamide
CID 164624308
N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide
CID 71262812
N-[10-(Adamantan-1-ylamino)-decyl]-2-(4-dimethylamino-phenyl)-acetamide
CID 44369395
N-[8-(Adamantan-1-ylamino)-octyl]-2-(4-dimethylamino-phenyl)-acetamide
CID 44369408
N-[9-(Adamantan-1-ylamino)-nonyl]-2-(4-dimethylamino-phenyl)-acetamide
CID 44369416
N-[11-(Adamantan-1-ylamino)-undecyl]-2-(4-dimethylamino-phenyl)-acetamide
CID 44369417
N-[7-(Adamantan-1-ylamino)-heptyl]-2-(4-dimethylamino-phenyl)-acetamide
CID 44369425
N-(2-methylphenyl)adamantane-1-carboxamide
CID 5038388
N-[4-(4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395642

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide?
The IUPAC name of N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide (CID 168542634) is N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide is Cc1ccc(NC=C(C#N)C#N)cc1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide?
The InChIKey is JOFMEMKGTRBLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-14-2-3-19(25-13-18(11-23)12-24)7-20(14)26-21(27)22-8-15-4-16(9-22)6-17(5-15)10-22/h2-3,7,13,15-17,25H,4-6,8-10H2,1H3,(H,26,27).
What are the key properties of N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide?
N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dicyanoethenylamino)-2-methylphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 168542634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).