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

C19H19ClN2O4 — CID 9138264

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-11(2)17(22-18(23)13-5-3-4-6-14(13)20)19(24)21-12-7-8-15-16(9-12)26-10-25-15/h3-9,11,17H,10H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyIHPUKLDJYSCYPT-KRWDZBQOSA-N
MW374.82 g/mol
LogP3.46
Rot. Bonds5

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

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 9138264) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID9138264
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-11(2)17(22-18(23)13-5-3-4-6-14(13)20)19(24)21-12-7-8-15-16(9-12)26-10-25-15/h3-9,11,17H,10H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyIHPUKLDJYSCYPT-KRWDZBQOSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
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-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55501426
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
2-chloro-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-5-(dimethylsulfamoyl)benzamide
CID 41103768
2-chloro-N-[(2S)-3-methyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 9153625
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
2-chloro-N-[3-methyl-1-oxo-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butan-2-yl]benzamide
CID 134019681
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 9138264) is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is IHPUKLDJYSCYPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-11(2)17(22-18(23)13-5-3-4-6-14(13)20)19(24)21-12-7-8-15-16(9-12)26-10-25-15/h3-9,11,17H,10H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 374.82 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 9138264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).