1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate

C26H36N2O4 — CID 170747362

IUPAC1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate
SMILESC.CN(C(=O)OC1=CCC2CCN(C)C2C1)c1ccccc1.COc1ccccc1OC
InChIInChI=1S/C17H22N2O2.C8H10O2.CH4/c1-18-11-10-13-8-9-15(12-16(13)18)21-17(20)19(2)14-6-4-3-5-7-14;1-9-7-5-3-4-6-8(7)10-2;/h3-7,9,13,16H,8,10-12H2,1-2H3;3-6H,1-2H3;1H4
InChIKeyWVHISTUIXQTGFJ-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.60
Rot. Bonds4

About 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate

1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate (PubChem CID 170747362) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate
PubChem CID170747362
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate
SMILESC.CN(C(=O)OC1=CCC2CCN(C)C2C1)c1ccccc1.COc1ccccc1OC
InChIInChI=1S/C17H22N2O2.C8H10O2.CH4/c1-18-11-10-13-8-9-15(12-16(13)18)21-17(20)19(2)14-6-4-3-5-7-14;1-9-7-5-3-4-6-8(7)10-2;/h3-7,9,13,16H,8,10-12H2,1-2H3;3-6H,1-2H3;1H4
InChIKeyWVHISTUIXQTGFJ-UHFFFAOYSA-N
XLogP5.60
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-dimethoxybenzene;[2,2-dimethylpropanoyloxymethoxy-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate;molecular hydrogen
CID 170747365
1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) N,N-dimethylcarbamate
CID 170747098
[5-[(2-methoxybenzoyl)amino]-2-pyridinyl] N-methyl-N-phenylcarbamate
CID 11474370
1-(2,6-dimethoxybenzoyl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 113006226
tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
CID 170747378
(4-hydroxycyclohexyl) N-methyl-N-phenylcarbamate
CID 174772133
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108520976
2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
CID 170747325
(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
CID 171567539
1-(2-methoxybenzoyl)-N-methyl-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645577
2,3,4-trimethoxy-N-methyl-N-phenylbenzamide
CID 51161127
1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
CID 171567428

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate?
The IUPAC name of 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate (CID 170747362) is 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate.
What is the SMILES notation for 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate?
The canonical SMILES for 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate is C.CN(C(=O)OC1=CCC2CCN(C)C2C1)c1ccccc1.COc1ccccc1OC.
What is the InChIKey of 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate?
The InChIKey is WVHISTUIXQTGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C8H10O2.CH4/c1-18-11-10-13-8-9-15(12-16(13)18)21-17(20)19(2)14-6-4-3-5-7-14;1-9-7-5-3-4-6-8(7)10-2;/h3-7,9,13,16H,8,10-12H2,1-2H3;3-6H,1-2H3;1H4.
What are the key properties of 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate?
1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate has a molecular weight of 440.58 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate is sourced from PubChem (CID 170747362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).