N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide

C15H21NO — CID 102418687

IUPACN-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide
SMILES[2H]/C=C/CC(C)(C)CNC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO/c1-5-10-15(3,4)11-16-14(17)13-8-6-12(2)7-9-13/h5-9H,1,10-11H2,2-4H3,(H,16,17)/i1D/b5-1+
InChIKeyBXOOITYZAYRVPT-GCBGRLCTSA-N
MW232.35 g/mol
LogP3.33
Rot. Bonds5

About N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide

N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide (PubChem CID 102418687) has the molecular formula C15H21NO and a molecular weight of 232.35 g/mol. Its IUPAC name is N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide
PubChem CID102418687
Molecular FormulaC15H21NO
Molecular Weight232.35 g/mol
Exact Mass232.17
IUPAC NameN-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide
SMILES[2H]/C=C/CC(C)(C)CNC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO/c1-5-10-15(3,4)11-16-14(17)13-8-6-12(2)7-9-13/h5-9H,1,10-11H2,2-4H3,(H,16,17)/i1D/b5-1+
InChIKeyBXOOITYZAYRVPT-GCBGRLCTSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
N-(2-hydroxy-2-phenylpropyl)-4-methylbenzamide
CID 110663962
ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide
CID 168967177
N-(3-amino-2,2-dimethylpropyl)-4-propan-2-ylbenzamide
CID 115365755
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
N-(4-hydroxy-2,2-dimethylpentyl)-4-phenylbenzamide
CID 111480227
N-(2,2-dimethylpentyl)-4-(methylamino)benzamide
CID 115161129
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573

Frequently Asked Questions

What is the IUPAC name of N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide?
The IUPAC name of N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide (CID 102418687) is N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide.
What is the SMILES notation for N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide?
The canonical SMILES for N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide is [2H]/C=C/CC(C)(C)CNC(=O)c1ccc(C)cc1.
What is the InChIKey of N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide?
The InChIKey is BXOOITYZAYRVPT-GCBGRLCTSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-10-15(3,4)11-16-14(17)13-8-6-12(2)7-9-13/h5-9H,1,10-11H2,2-4H3,(H,16,17)/i1D/b5-1+.
What are the key properties of N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide?
N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide has a molecular weight of 232.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide is sourced from PubChem (CID 102418687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).