N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide

C22H27N3O4 — CID 108956715

IUPACN'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
SMILESCCN(CC)c1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-4-25(5-2)17-7-8-18(15(3)12-17)24-22(27)14-21(26)23-16-6-9-19-20(13-16)29-11-10-28-19/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyLIECCYURCOLXKU-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.58
Rot. Bonds7

About N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide

N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide (PubChem CID 108956715) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide.

Molecular Properties

Compound NameN'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
PubChem CID108956715
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
SMILESCCN(CC)c1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-4-25(5-2)17-7-8-18(15(3)12-17)24-22(27)14-21(26)23-16-6-9-19-20(13-16)29-11-10-28-19/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyLIECCYURCOLXKU-UHFFFAOYSA-N
XLogP3.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.58
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-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108956695
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-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 113001675
N-[4-(diethylamino)-2-methylphenyl]-N',N'-diethylpropanediamide
CID 108951161
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
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'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N-[4-(diethylamino)-2-methylphenyl]-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108955947

Frequently Asked Questions

What is the IUPAC name of N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
The IUPAC name of N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide (CID 108956715) is N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide.
What is the SMILES notation for N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
The canonical SMILES for N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide is CCN(CC)c1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
The InChIKey is LIECCYURCOLXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-25(5-2)17-7-8-18(15(3)12-17)24-22(27)14-21(26)23-16-6-9-19-20(13-16)29-11-10-28-19/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide has a molecular weight of 397.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide is sourced from PubChem (CID 108956715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).