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

C21H25N3O4 — CID 113001675

IUPACN-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)16-7-8-17(14(3)10-16)23-20(25)12-22-21(26)15-6-9-18-19(11-15)28-13-27-18/h6-11H,4-5,12-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyDYXMUDJSGLRQEP-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.94
Rot. Bonds7

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

N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113001675) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113001675
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)16-7-8-17(14(3)10-16)23-20(25)12-22-21(26)15-6-9-18-19(11-15)28-13-27-18/h6-11H,4-5,12-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyDYXMUDJSGLRQEP-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108956695
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-fluorobenzamide
CID 113001652
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 113001657
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956715
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 108992892
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17460856
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-methylbutanamide
CID 113001640
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 113001675) is N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCN(CC)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DYXMUDJSGLRQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-24(5-2)16-7-8-17(14(3)10-16)23-20(25)12-22-21(26)15-6-9-18-19(11-15)28-13-27-18/h6-11H,4-5,12-13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113001675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).