(E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene

C18H21N3O — CID 143625729

IUPAC(E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene
SMILESC=C.[H]/N=C/C(=C(\C(N)=O)N(C)C)c1cccc2ccccc12
InChIInChI=1S/C16H17N3O.C2H4/c1-19(2)15(16(18)20)14(10-17)13-9-5-7-11-6-3-4-8-12(11)13;1-2/h3-10,17H,1-2H3,(H2,18,20);1-2H2/b15-14-,17-10+;
InChIKeyYXABELXUANBFKQ-IUGNYPSHSA-N
MW295.39 g/mol
LogP3.05
Rot. Bonds4

About (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene

(E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene (PubChem CID 143625729) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene.

Molecular Properties

Compound Name(E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene
PubChem CID143625729
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene
SMILESC=C.[H]/N=C/C(=C(\C(N)=O)N(C)C)c1cccc2ccccc12
InChIInChI=1S/C16H17N3O.C2H4/c1-19(2)15(16(18)20)14(10-17)13-9-5-7-11-6-3-4-8-12(11)13;1-2/h3-10,17H,1-2H3,(H2,18,20);1-2H2/b15-14-,17-10+;
InChIKeyYXABELXUANBFKQ-IUGNYPSHSA-N
XLogP3.05
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-ylethane-1,2-diimine
CID 54333687
CID 129133768
CID 129133768
N,N-dimethylchrysene-1-carboxamide
CID 140682617
(2Z)-2-hydrazinylidene-1-naphthalen-1-ylethanimine
CID 89107539
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
(Z)-3-amino-4-methoxy-4-methyl-1-naphthalen-1-ylpent-2-en-1-one
CID 91872079
ethyl 2-amino-3,3-dinaphthalen-1-ylprop-2-enoate
CID 175236588
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
N-(1-aminopropan-2-yl)-N-methylnaphthalene-1-carboxamide
CID 112701394

Frequently Asked Questions

What is the IUPAC name of (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene?
The IUPAC name of (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene (CID 143625729) is (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene.
What is the SMILES notation for (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene?
The canonical SMILES for (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene is C=C.[H]/N=C/C(=C(\C(N)=O)N(C)C)c1cccc2ccccc12.
What is the InChIKey of (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene?
The InChIKey is YXABELXUANBFKQ-IUGNYPSHSA-N. The full InChI is InChI=1S/C16H17N3O.C2H4/c1-19(2)15(16(18)20)14(10-17)13-9-5-7-11-6-3-4-8-12(11)13;1-2/h3-10,17H,1-2H3,(H2,18,20);1-2H2/b15-14-,17-10+;.
What are the key properties of (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene?
(E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene has a molecular weight of 295.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(dimethylamino)-4-imino-3-naphthalen-1-ylbut-2-enamide;ethene is sourced from PubChem (CID 143625729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).