N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide

C20H21ClN2O4 — CID 108963181

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide
SMILESCc1c(Cl)cccc1NC(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O4/c1-12-14(21)5-4-6-15(12)23-19(25)20(2,3)18(24)22-10-13-7-8-16-17(9-13)27-11-26-16/h4-9H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyDTQXKHSKTTXQJZ-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide (PubChem CID 108963181) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide
PubChem CID108963181
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide
SMILESCc1c(Cl)cccc1NC(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O4/c1-12-14(21)5-4-6-15(12)23-19(25)20(2,3)18(24)22-10-13-7-8-16-17(9-13)27-11-26-16/h4-9H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyDTQXKHSKTTXQJZ-UHFFFAOYSA-N
XLogP3.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108963070
N-(3-chloro-2-methylphenyl)-2,2-dimethyl-N'-[(2-methylphenyl)methyl]propanediamide
CID 108961745
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
N-(1,3-benzodioxol-5-yl)-N'-(2,3-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108970011
2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)acetamide
CID 109008524
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109157502
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-(3-chloro-2-methylphenyl)-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960274
N-[(4-chlorophenyl)methyl]-N'-(2,3-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108962818
2-[[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 24561334
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide (CID 108963181) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide is Cc1c(Cl)cccc1NC(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide?
The InChIKey is DTQXKHSKTTXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-14(21)5-4-6-15(12)23-19(25)20(2,3)18(24)22-10-13-7-8-16-17(9-13)27-11-26-16/h4-9H,10-11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide has a molecular weight of 388.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108963181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).