N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C21H23ClN2O4 — CID 24556551

IUPACN-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2cc3c(cc2Cl)OCCO3)C(C)C)cc1
InChIInChI=1S/C21H23ClN2O4/c1-12(2)19(24-20(25)14-6-4-13(3)5-7-14)21(26)23-16-11-18-17(10-15(16)22)27-8-9-28-18/h4-7,10-12,19H,8-9H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyQKWQSAPCSGIETR-IBGZPJMESA-N
MW402.88 g/mol
LogP3.81
Rot. Bonds5

About N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 24556551) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID24556551
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2cc3c(cc2Cl)OCCO3)C(C)C)cc1
InChIInChI=1S/C21H23ClN2O4/c1-12(2)19(24-20(25)14-6-4-13(3)5-7-14)21(26)23-16-11-18-17(10-15(16)22)27-8-9-28-18/h4-7,10-12,19H,8-9H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyQKWQSAPCSGIETR-IBGZPJMESA-N
XLogP3.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112763269
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496933
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfinylbenzamide
CID 51278846
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 43011577
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 42909198
4-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679236

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 24556551) is N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C(=O)Nc2cc3c(cc2Cl)OCCO3)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is QKWQSAPCSGIETR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-12(2)19(24-20(25)14-6-4-13(3)5-7-14)21(26)23-16-11-18-17(10-15(16)22)27-8-9-28-18/h4-7,10-12,19H,8-9H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 402.88 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 24556551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).