N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

C20H21N3O4 — CID 99992998

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
SMILESCc1cccc2[nH]c(COCC(=O)NC[C@H]3COc4ccccc4O3)nc12
InChIInChI=1S/C20H21N3O4/c1-13-5-4-6-15-20(13)23-18(22-15)11-25-12-19(24)21-9-14-10-26-16-7-2-3-8-17(16)27-14/h2-8,14H,9-12H2,1H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyXRRXYAAYXNGFHT-AWEZNQCLSA-N
MW367.41 g/mol
LogP2.34
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide (PubChem CID 99992998) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
PubChem CID99992998
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
SMILESCc1cccc2[nH]c(COCC(=O)NC[C@H]3COc4ccccc4O3)nc12
InChIInChI=1S/C20H21N3O4/c1-13-5-4-6-15-20(13)23-18(22-15)11-25-12-19(24)21-9-14-10-26-16-7-2-3-8-17(16)27-14/h2-8,14H,9-12H2,1H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyXRRXYAAYXNGFHT-AWEZNQCLSA-N
XLogP2.34
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide
CID 96529378
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethylphenoxy)acetamide
CID 127113071
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7434452
2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
CID 91795899
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 24612836
2-O-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7432195
2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100578615
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide (CID 99992998) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide is Cc1cccc2[nH]c(COCC(=O)NC[C@H]3COc4ccccc4O3)nc12.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide?
The InChIKey is XRRXYAAYXNGFHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-5-4-6-15-20(13)23-18(22-15)11-25-12-19(24)21-9-14-10-26-16-7-2-3-8-17(16)27-14/h2-8,14H,9-12H2,1H3,(H,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide has a molecular weight of 367.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide is sourced from PubChem (CID 99992998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).