1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C21H23NO6 — CID 3539693

IUPAC1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)Oc2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C21H23NO6/c1-4-25-15-7-5-14(6-8-15)20(23)22-19(13(2)3)21(24)28-16-9-10-17-18(11-16)27-12-26-17/h5-11,13,19H,4,12H2,1-3H3,(H,22,23)
InChIKeyQOBHNSRICSVOLS-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.17
Rot. Bonds7

About 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 3539693) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID3539693
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)Oc2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C21H23NO6/c1-4-25-15-7-5-14(6-8-15)20(23)22-19(13(2)3)21(24)28-16-9-10-17-18(11-16)27-12-26-17/h5-11,13,19H,4,12H2,1-3H3,(H,22,23)
InChIKeyQOBHNSRICSVOLS-UHFFFAOYSA-N
XLogP3.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
[2-(2-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305782
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4002361
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
CID 77039288
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 77038854
4-ethoxy-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51148985
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4783320
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 3539693) is 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)NC(C(=O)Oc2ccc3c(c2)OCO3)C(C)C)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is QOBHNSRICSVOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-4-25-15-7-5-14(6-8-15)20(23)22-19(13(2)3)21(24)28-16-9-10-17-18(11-16)27-12-26-17/h5-11,13,19H,4,12H2,1-3H3,(H,22,23).
What are the key properties of 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 385.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 3539693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).