N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

C23H28N2O5 — CID 55935138

IUPACN-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)N(C)CC1COc2ccccc2O1)C(C)C
InChIInChI=1S/C23H28N2O5/c1-15(2)21(24-22(26)17-9-5-6-10-18(17)28-4)23(27)25(3)13-16-14-29-19-11-7-8-12-20(19)30-16/h5-12,15-16,21H,13-14H2,1-4H3,(H,24,26)/t16?,21-/m0/s1
InChIKeyFGPCXIDQNCXWBT-MRNPHLECSA-N
MW412.49 g/mol
LogP2.75
Rot. Bonds7

About N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55935138) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55935138
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)N(C)CC1COc2ccccc2O1)C(C)C
InChIInChI=1S/C23H28N2O5/c1-15(2)21(24-22(26)17-9-5-6-10-18(17)28-4)23(27)25(3)13-16-14-29-19-11-7-8-12-20(19)30-16/h5-12,15-16,21H,13-14H2,1-4H3,(H,24,26)/t16?,21-/m0/s1
InChIKeyFGPCXIDQNCXWBT-MRNPHLECSA-N
XLogP2.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 61259944
2-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358737
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2-dimethylpropanamide
CID 62727367
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide
CID 38211739
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanediamide
CID 61259759
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
CID 100581491
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanamide
CID 61258863
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 41253956

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55935138) is N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@H](C(=O)N(C)CC1COc2ccccc2O1)C(C)C.
What is the InChIKey of N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is FGPCXIDQNCXWBT-MRNPHLECSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-15(2)21(24-22(26)17-9-5-6-10-18(17)28-4)23(27)25(3)13-16-14-29-19-11-7-8-12-20(19)30-16/h5-12,15-16,21H,13-14H2,1-4H3,(H,24,26)/t16?,21-/m0/s1.
What are the key properties of N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 412.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55935138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).