N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C20H22N2O4 — CID 27258854

IUPACN-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)14-5-7-15(8-6-14)22-18(23)11-21-19(24)13-4-9-16-17(10-13)26-12-25-16/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyZLTYODRBGLWRGV-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.08
Rot. Bonds4

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

N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 27258854) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID27258854
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)14-5-7-15(8-6-14)22-18(23)11-21-19(24)13-4-9-16-17(10-13)26-12-25-16/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyZLTYODRBGLWRGV-UHFFFAOYSA-N
XLogP3.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9493821
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(4-tert-butylphenyl)acetamide
CID 112997615
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 27258854) is N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CC(C)(C)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZLTYODRBGLWRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2,3)14-5-7-15(8-6-14)22-18(23)11-21-19(24)13-4-9-16-17(10-13)26-12-25-16/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 27258854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).