N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

C19H22N2O3 — CID 952843

IUPACN-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H22N2O3/c1-4-21(5-2)15-7-8-16(13(3)10-15)20-19(22)14-6-9-17-18(11-14)24-12-23-17/h6-11H,4-5,12H2,1-3H3,(H,20,22)
InChIKeyYGVHUYNIAZPVMQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.82
Rot. Bonds5

About N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 952843) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID952843
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H22N2O3/c1-4-21(5-2)15-7-8-16(13(3)10-15)20-19(22)14-6-9-17-18(11-14)24-12-23-17/h6-11H,4-5,12H2,1-3H3,(H,20,22)
InChIKeyYGVHUYNIAZPVMQ-UHFFFAOYSA-N
XLogP3.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Vesnarinone
CID 5663
Graveoline
CID 353825
1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
3-Methoxy-O-demethylencainide
CID 54737
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
N'-{(1E)-[4-(dimethylamino)phenyl]methylene}-1,3-benzodioxole-5-carbohydrazide
CID 6870699
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
(Z)-1-(benzo[d][1,3]dioxol-5-yl)-3-((3-fluorophenyl)amino)prop-2-en-1-one
CID 5310801
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 11690271
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-(2-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 803518

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 952843) is N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YGVHUYNIAZPVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-21(5-2)15-7-8-16(13(3)10-15)20-19(22)14-6-9-17-18(11-14)24-12-23-17/h6-11H,4-5,12H2,1-3H3,(H,20,22).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 952843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).