N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C21H24N2O5 — CID 6915217

IUPACN-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-4-26-16-8-5-14(6-9-16)20(24)23-19(13(2)3)21(25)22-15-7-10-17-18(11-15)28-12-27-17/h5-11,13,19H,4,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyWSBVNFKXWDFUEO-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.21
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 6915217) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID6915217
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-4-26-16-8-5-14(6-9-16)20(24)23-19(13(2)3)21(25)22-15-7-10-17-18(11-15)28-12-27-17/h5-11,13,19H,4,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyWSBVNFKXWDFUEO-UHFFFAOYSA-N
XLogP3.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
1,3-benzodioxol-5-yl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 3539693
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide
CID 34747353
N-[1-[3-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55573025
N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55479251
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 40742445
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4783320
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 6915217) is N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is WSBVNFKXWDFUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-26-16-8-5-14(6-9-16)20(24)23-19(13(2)3)21(25)22-15-7-10-17-18(11-15)28-12-27-17/h5-11,13,19H,4,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 384.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 6915217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).