N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide

C21H30N2 — CID 19427061

IUPACN'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide
SMILESC/C(=N\C12CC3CC(C)(CC(C)(C3)C1)C2)Nc1ccccc1C
InChIInChI=1S/C21H30N2/c1-15-7-5-6-8-18(15)22-16(2)23-21-11-17-9-19(3,13-21)12-20(4,10-17)14-21/h5-8,17H,9-14H2,1-4H3,(H,22,23)
InChIKeyVILLRTMIQRDMGB-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.57
Rot. Bonds2

About N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide

N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide (PubChem CID 19427061) has the molecular formula C21H30N2 and a molecular weight of 310.48 g/mol. Its IUPAC name is N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide.

Molecular Properties

Compound NameN'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide
PubChem CID19427061
Molecular FormulaC21H30N2
Molecular Weight310.48 g/mol
Exact Mass310.24
IUPAC NameN'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide
SMILESC/C(=N\C12CC3CC(C)(CC(C)(C3)C1)C2)Nc1ccccc1C
InChIInChI=1S/C21H30N2/c1-15-7-5-6-8-18(15)22-16(2)23-21-11-17-9-19(3,13-21)12-20(4,10-17)14-21/h5-8,17H,9-14H2,1-4H3,(H,22,23)
InChIKeyVILLRTMIQRDMGB-UHFFFAOYSA-N
XLogP5.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine
CID 79986526
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
N-(2-methylphenyl)-3-piperidin-4-ylpropanamide
CID 62210327
(3R)-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 94915623
(4S)-2,2-dimethyl-N-(2-methylphenyl)oxane-4-carboxamide
CID 930580
N-but-2-en-2-yl-2-methylaniline
CID 74062995
2,2-difluoro-N-(2-methylphenyl)-3-oxobutanamide
CID 102107595
N-(2-methylphenyl)-2-(piperidin-4-ylmethoxy)acetamide
CID 39062948
3-methyl-N-(2-methylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119670460
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
N-(2-methylphenyl)adamantan-1-amine
CID 68755177
2-fluoro-2-methyl-N-(2-methylphenyl)propanamide
CID 130165272

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide?
The IUPAC name of N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide (CID 19427061) is N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide.
What is the SMILES notation for N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide?
The canonical SMILES for N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide is C/C(=N\C12CC3CC(C)(CC(C)(C3)C1)C2)Nc1ccccc1C.
What is the InChIKey of N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide?
The InChIKey is VILLRTMIQRDMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-15-7-5-6-8-18(15)22-16(2)23-21-11-17-9-19(3,13-21)12-20(4,10-17)14-21/h5-8,17H,9-14H2,1-4H3,(H,22,23).
What are the key properties of N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide?
N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide has a molecular weight of 310.48 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide is sourced from PubChem (CID 19427061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).