(2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile

C20H20N4O — CID 58827838

IUPAC(2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C=C\NCCO)c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C20H20N4O/c1-22-20(14-21)19(8-9-23-10-11-25)17-5-4-16-13-18(24(2)3)7-6-15(16)12-17/h4-9,12-13,23,25H,10-11H2,2-3H3/b9-8-,20-19-
InChIKeyPHOMDKSKDYZANG-DNJGGVDCSA-N
MW332.41 g/mol
LogP3.16
Rot. Bonds6

About (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile

(2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile (PubChem CID 58827838) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile
PubChem CID58827838
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C=C\NCCO)c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C20H20N4O/c1-22-20(14-21)19(8-9-23-10-11-25)17-5-4-16-13-18(24(2)3)7-6-15(16)12-17/h4-9,12-13,23,25H,10-11H2,2-3H3/b9-8-,20-19-
InChIKeyPHOMDKSKDYZANG-DNJGGVDCSA-N
XLogP3.16
TPSA63.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile (CID 58827838) is (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile is [C-]#[N+]/C(C#N)=C(/C=C\NCCO)c1ccc2cc(N(C)C)ccc2c1.
What is the InChIKey of (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile?
The InChIKey is PHOMDKSKDYZANG-DNJGGVDCSA-N. The full InChI is InChI=1S/C20H20N4O/c1-22-20(14-21)19(8-9-23-10-11-25)17-5-4-16-13-18(24(2)3)7-6-15(16)12-17/h4-9,12-13,23,25H,10-11H2,2-3H3/b9-8-,20-19-.
What are the key properties of (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile?
(2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile has a molecular weight of 332.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-[6-(dimethylamino)naphthalen-2-yl]-5-(2-hydroxyethylamino)-2-isocyanopenta-2,4-dienenitrile is sourced from PubChem (CID 58827838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).