N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide

C21H30N2O2 — CID 108959301

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C21H30N2O2/c1-16-8-7-11-18(14-16)15-23-20(25)21(2,3)19(24)22-13-12-17-9-5-4-6-10-17/h7-9,11,14H,4-6,10,12-13,15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyQAGYPCUGIQJFQI-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.64
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide

N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide (PubChem CID 108959301) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
PubChem CID108959301
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C21H30N2O2/c1-16-8-7-11-18(14-16)15-23-20(25)21(2,3)19(24)22-13-12-17-9-5-4-6-10-17/h7-9,11,14H,4-6,10,12-13,15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyQAGYPCUGIQJFQI-UHFFFAOYSA-N
XLogP3.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108993808
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961824
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108959319
2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
CID 19627969
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2,3-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108959365
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
N-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109342637
2-(cyclopenten-1-yl)-N-[(3-methylphenyl)methyl]ethanamine
CID 115762870
N-[2-(cyclohexen-1-yl)ethyl]-N'-cyclopropyl-2,2-dimethylpropanediamide
CID 108957378
N-(4-chlorophenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959378
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide (CID 108959301) is N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide is Cc1cccc(CNC(=O)C(C)(C)C(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide?
The InChIKey is QAGYPCUGIQJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16-8-7-11-18(14-16)15-23-20(25)21(2,3)19(24)22-13-12-17-9-5-4-6-10-17/h7-9,11,14H,4-6,10,12-13,15H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide?
N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide has a molecular weight of 342.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide is sourced from PubChem (CID 108959301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).