1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene

C21H25NO3 — CID 171589104

IUPAC1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene
SMILES[C-]#[N+]c1cc(OC)c(CC(C)CCc2ccccc2OC)cc1OC
InChIInChI=1S/C21H25NO3/c1-15(10-11-16-8-6-7-9-19(16)23-3)12-17-13-21(25-5)18(22-2)14-20(17)24-4/h6-9,13-15H,10-12H2,1,3-5H3
InChIKeyKCPKTIOUMHLKAZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.07
Rot. Bonds8

About 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene

1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene (PubChem CID 171589104) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene.

Molecular Properties

Compound Name1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene
PubChem CID171589104
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene
SMILES[C-]#[N+]c1cc(OC)c(CC(C)CCc2ccccc2OC)cc1OC
InChIInChI=1S/C21H25NO3/c1-15(10-11-16-8-6-7-9-19(16)23-3)12-17-13-21(25-5)18(22-2)14-20(17)24-4/h6-9,13-15H,10-12H2,1,3-5H3
InChIKeyKCPKTIOUMHLKAZ-UHFFFAOYSA-N
XLogP5.07
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 142086575
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CID 83929090
4-(2-methoxyphenyl)-2-methyl-N-propylbutan-1-amine
CID 64664350
3-(2-methoxyphenyl)-2-methylpropan-1-amine
CID 22024848
(2S,4R)-2-ethyl-6-(2-methoxyphenyl)-4-methylhexan-1-amine
CID 150211200
1-(4-bromo-2-methylpentyl)-2-methoxybenzene
CID 64721690
4-(2-methoxyphenyl)-1-(methylamino)butan-2-ol
CID 112517754
(1R)-1,2-bis(2-methoxyphenyl)ethanamine
CID 40618713
1-isocyano-3-methoxy-2-propan-2-ylbenzene
CID 156685675
(1S)-1,2-bis(2-methoxyphenyl)ethanamine
CID 36689288
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CID 91290457

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene?
The IUPAC name of 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene (CID 171589104) is 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene.
What is the SMILES notation for 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene?
The canonical SMILES for 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene is [C-]#[N+]c1cc(OC)c(CC(C)CCc2ccccc2OC)cc1OC.
What is the InChIKey of 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene?
The InChIKey is KCPKTIOUMHLKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(10-11-16-8-6-7-9-19(16)23-3)12-17-13-21(25-5)18(22-2)14-20(17)24-4/h6-9,13-15H,10-12H2,1,3-5H3.
What are the key properties of 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene?
1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene has a molecular weight of 339.44 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2,5-dimethoxy-4-[4-(2-methoxyphenyl)-2-methylbutyl]benzene is sourced from PubChem (CID 171589104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).