N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide

C20H14Br2N4 — CID 155207416

IUPACN-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide
SMILES[H]/N=C(/N=C(/c1ccc2ccccc2c1)N(C)C#N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C20H14Br2N4/c1-26(12-23)20(15-7-6-13-4-2-3-5-14(13)8-15)25-19(24)16-9-17(21)11-18(22)10-16/h2-11,24H,1H3/b24-19+,25-20-
InChIKeyZPKCTTFHWXRPGJ-RNDVANFQSA-N
MW470.17 g/mol
LogP5.55
Rot. Bonds2

About N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide

N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide (PubChem CID 155207416) has the molecular formula C20H14Br2N4 and a molecular weight of 470.17 g/mol. Its IUPAC name is N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide
PubChem CID155207416
Molecular FormulaC20H14Br2N4
Molecular Weight470.17 g/mol
Exact Mass467.96
IUPAC NameN-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide
SMILES[H]/N=C(/N=C(/c1ccc2ccccc2c1)N(C)C#N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C20H14Br2N4/c1-26(12-23)20(15-7-6-13-4-2-3-5-14(13)8-15)25-19(24)16-9-17(21)11-18(22)10-16/h2-11,24H,1H3/b24-19+,25-20-
InChIKeyZPKCTTFHWXRPGJ-RNDVANFQSA-N
XLogP5.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.17
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-ethanimidoyl-N-methyl-N-(1-naphthalen-2-ylethyl)naphthalene-2-carboximidamide
CID 145180219
N-[[chloro(methyl)amino]-phenylmethylidene]benzenecarboximidamide
CID 154939185
N-cyano-N-propylnaphthalene-2-carboxamide
CID 135042009
N-[[butan-2-yl(methyl)amino]-phenylmethylidene]benzenecarboximidamide
CID 146664852
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
N-[4-(dimethylamino)phenyl]naphthalene-2-carboximidoyl cyanide
CID 101125185
(2-methylphenyl)-naphthalen-2-ylmethanimine
CID 44721075
4-[4-(3,5-dibromophenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 155195876
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
morpholin-4-yl(naphthalen-2-yl)methanimine
CID 63179433
N-[[[(3R,4S)-4,5-dimethylhexan-3-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
CID 146786896

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide?
The IUPAC name of N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide (CID 155207416) is N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide?
The canonical SMILES for N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide is [H]/N=C(/N=C(/c1ccc2ccccc2c1)N(C)C#N)c1cc(Br)cc(Br)c1.
What is the InChIKey of N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide?
The InChIKey is ZPKCTTFHWXRPGJ-RNDVANFQSA-N. The full InChI is InChI=1S/C20H14Br2N4/c1-26(12-23)20(15-7-6-13-4-2-3-5-14(13)8-15)25-19(24)16-9-17(21)11-18(22)10-16/h2-11,24H,1H3/b24-19+,25-20-.
What are the key properties of N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide?
N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide has a molecular weight of 470.17 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(3,5-dibromobenzenecarboximidoyl)-N-methylnaphthalene-2-carboximidamide is sourced from PubChem (CID 155207416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).