5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile

C22H24N4O2 — CID 91001842

IUPAC5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(C/C=N/CC(OC)OC)c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C22H24N4O2/c1-24-21(14-23)20(10-11-25-15-22(27-4)28-5)18-7-6-17-13-19(26(2)3)9-8-16(17)12-18/h6-9,11-13,22H,10,15H2,2-5H3/b21-20?,25-11+
InChIKeyHMLLPQQLZDAJTO-NTCUOKKUSA-N
MW376.46 g/mol
LogP4.14
Rot. Bonds8

About 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile

5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile (PubChem CID 91001842) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile.

Molecular Properties

Compound Name5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile
PubChem CID91001842
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(C/C=N/CC(OC)OC)c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C22H24N4O2/c1-24-21(14-23)20(10-11-25-15-22(27-4)28-5)18-7-6-17-13-19(26(2)3)9-8-16(17)12-18/h6-9,11-13,22H,10,15H2,2-5H3/b21-20?,25-11+
InChIKeyHMLLPQQLZDAJTO-NTCUOKKUSA-N
XLogP4.14
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,2-dimethoxyethylimino)-1-[6-(dimethylamino)naphthalen-2-yl]propylidene]propanedinitrile
CID 90799678
N-[4-(dimethylamino)phenyl]naphthalene-2-carboximidoyl cyanide
CID 101125185
(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide
CID 153371504
(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile
CID 59642300
14-[6-(dimethylamino)naphthalen-2-yl]-14-oxotetradecanenitrile
CID 11372781
3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3991442
1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 15333970
1-[6-(dimethylamino)naphthalen-2-yl]-2-hydroxyethanone
CID 177451598
2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
CID 89174747
1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;propane
CID 66749463
2-azido-1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 86052443
6-methoxy-N,N-dimethylnaphthalen-2-amine
CID 117043645

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile?
The IUPAC name of 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile (CID 91001842) is 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile.
What is the SMILES notation for 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile?
The canonical SMILES for 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile is [C-]#[N+]C(C#N)=C(C/C=N/CC(OC)OC)c1ccc2cc(N(C)C)ccc2c1.
What is the InChIKey of 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile?
The InChIKey is HMLLPQQLZDAJTO-NTCUOKKUSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-24-21(14-23)20(10-11-25-15-22(27-4)28-5)18-7-6-17-13-19(26(2)3)9-8-16(17)12-18/h6-9,11-13,22H,10,15H2,2-5H3/b21-20?,25-11+.
What are the key properties of 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile?
5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile has a molecular weight of 376.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethoxyethylimino)-3-[6-(dimethylamino)naphthalen-2-yl]-2-isocyanopent-2-enenitrile is sourced from PubChem (CID 91001842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).