benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate

C24H19N3O3 — CID 142719951

IUPACbenzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate
SMILESCC1=CC(=C(C#N)C#N)C=C(c2ccc(N(C)C(=O)OCc3ccccc3)cc2)O1
InChIInChI=1S/C24H19N3O3/c1-17-12-20(21(14-25)15-26)13-23(30-17)19-8-10-22(11-9-19)27(2)24(28)29-16-18-6-4-3-5-7-18/h3-13H,16H2,1-2H3
InChIKeyBKINTMPHNUZMBR-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.08
Rot. Bonds4

About benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate

benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate (PubChem CID 142719951) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate
PubChem CID142719951
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Namebenzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate
SMILESCC1=CC(=C(C#N)C#N)C=C(c2ccc(N(C)C(=O)OCc3ccccc3)cc2)O1
InChIInChI=1S/C24H19N3O3/c1-17-12-20(21(14-25)15-26)13-23(30-17)19-8-10-22(11-9-19)27(2)24(28)29-16-18-6-4-3-5-7-18/h3-13H,16H2,1-2H3
InChIKeyBKINTMPHNUZMBR-UHFFFAOYSA-N
XLogP5.08
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
CID 68671106
CID 156800719
CID 156800719
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-(2-methylquinolin-6-yl)carbamate
CID 71379552
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid
CID 75492909
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
benzyl N-methyl-N-prop-2-ynoxycarbamate
CID 90159328
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
CID 57213579
benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
CID 87413582
2-cyano-N-methyl-N-(4-phenylmethoxyphenyl)acetamide
CID 99824506

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate (CID 142719951) is benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate is CC1=CC(=C(C#N)C#N)C=C(c2ccc(N(C)C(=O)OCc3ccccc3)cc2)O1.
What is the InChIKey of benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate?
The InChIKey is BKINTMPHNUZMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-17-12-20(21(14-25)15-26)13-23(30-17)19-8-10-22(11-9-19)27(2)24(28)29-16-18-6-4-3-5-7-18/h3-13H,16H2,1-2H3.
What are the key properties of benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate?
benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate has a molecular weight of 397.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 142719951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).