(E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane

C17H25Cl2N3 — CID 143338928

IUPAC(E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane
SMILESC=C(N)/N=C(\C=C(/C)Cl)Nc1ccc(C)c(Cl)c1.CC(C)C
InChIInChI=1S/C13H15Cl2N3.C4H10/c1-8-4-5-11(7-12(8)15)18-13(6-9(2)14)17-10(3)16;1-4(2)3/h4-7H,3,16H2,1-2H3,(H,17,18);4H,1-3H3/b9-6+;
InChIKeyNKPQTPJGFRGZFM-MLBSPLJJSA-N
MW342.31 g/mol
LogP5.69
Rot. Bonds3

About (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane

(E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane (PubChem CID 143338928) has the molecular formula C17H25Cl2N3 and a molecular weight of 342.31 g/mol. Its IUPAC name is (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane.

Molecular Properties

Compound Name(E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane
PubChem CID143338928
Molecular FormulaC17H25Cl2N3
Molecular Weight342.31 g/mol
Exact Mass341.14
IUPAC Name(E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane
SMILESC=C(N)/N=C(\C=C(/C)Cl)Nc1ccc(C)c(Cl)c1.CC(C)C
InChIInChI=1S/C13H15Cl2N3.C4H10/c1-8-4-5-11(7-12(8)15)18-13(6-9(2)14)17-10(3)16;1-4(2)3/h4-7H,3,16H2,1-2H3,(H,17,18);4H,1-3H3/b9-6+;
InChIKeyNKPQTPJGFRGZFM-MLBSPLJJSA-N
XLogP5.69
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
1,2-bis(3-chloro-4-methylphenyl)guanidine
CID 45277877
2-(3-chloro-4-methylanilino)-N'-hydroxypropanimidamide
CID 77027050
(2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide
CID 6923077
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
3-chloro-4-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]aniline;methanethiol;2-methylpenta-1,3-diene;2-methylprop-1-ene
CID 144520267
1-(3-chloro-4-methylphenyl)-2,3-dimethylguanidine
CID 130971871
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane?
The IUPAC name of (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane (CID 143338928) is (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane.
What is the SMILES notation for (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane?
The canonical SMILES for (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane is C=C(N)/N=C(\C=C(/C)Cl)Nc1ccc(C)c(Cl)c1.CC(C)C.
What is the InChIKey of (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane?
The InChIKey is NKPQTPJGFRGZFM-MLBSPLJJSA-N. The full InChI is InChI=1S/C13H15Cl2N3.C4H10/c1-8-4-5-11(7-12(8)15)18-13(6-9(2)14)17-10(3)16;1-4(2)3/h4-7H,3,16H2,1-2H3,(H,17,18);4H,1-3H3/b9-6+;.
What are the key properties of (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane?
(E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane has a molecular weight of 342.31 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(1-aminoethenyl)-3-chloro-N-(3-chloro-4-methylphenyl)but-2-enimidamide;2-methylpropane is sourced from PubChem (CID 143338928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).