N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide

C21H25N3O4 — CID 108956695

IUPACN-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
SMILESCCN(CC)c1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)16-7-8-17(14(3)10-16)23-21(26)12-20(25)22-15-6-9-18-19(11-15)28-13-27-18/h6-11H,4-5,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyVAKWEXGKJNLSQQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.54
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide

N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide (PubChem CID 108956695) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
PubChem CID108956695
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
SMILESCCN(CC)c1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)16-7-8-17(14(3)10-16)23-21(26)12-20(25)22-15-6-9-18-19(11-15)28-13-27-18/h6-11H,4-5,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyVAKWEXGKJNLSQQ-UHFFFAOYSA-N
XLogP3.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956715
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 113001675
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)phenyl]propanediamide
CID 108955203
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-ethylphenyl)propanediamide
CID 108953999
N-[4-(diethylamino)-2-methylphenyl]-N',N'-diethylpropanediamide
CID 108951161
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N'-[4-(diethylamino)-2-methylphenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523171
N-[4-(diethylamino)-2-methylphenyl]-2-(3,4-dimethylanilino)acetamide
CID 109007443
N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516432

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide (CID 108956695) is N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide is CCN(CC)c1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide?
The InChIKey is VAKWEXGKJNLSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-24(5-2)16-7-8-17(14(3)10-16)23-21(26)12-20(25)22-15-6-9-18-19(11-15)28-13-27-18/h6-11H,4-5,12-13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide?
N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide has a molecular weight of 383.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide is sourced from PubChem (CID 108956695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).