[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride

C14H18Cl2N2O — CID 30597

IUPAC[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride
SMILESC=CC[NH+](CC=C)CC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C14H17ClN2O.ClH/c1-3-8-17(9-4-2)11-14(18)16-13-7-5-6-12(15)10-13;/h3-7,10H,1-2,8-9,11H2,(H,16,18);1H
InChIKeyOFNRWBRVAONDEX-UHFFFAOYSA-N
MW301.22 g/mol
LogP-1.46
Rot. Bonds7

About [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride

[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride (PubChem CID 30597) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride
PubChem CID30597
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride
SMILESC=CC[NH+](CC=C)CC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C14H17ClN2O.ClH/c1-3-8-17(9-4-2)11-14(18)16-13-7-5-6-12(15)10-13;/h3-7,10H,1-2,8-9,11H2,(H,16,18);1H
InChIKeyOFNRWBRVAONDEX-UHFFFAOYSA-N
XLogP-1.46
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
N-(3-chlorophenyl)-3-(prop-2-enylamino)propanamide
CID 109012094
N'-(3-chlorophenyl)-N-prop-2-enyloxamide
CID 2058074
[2-(3-chloroanilino)-2-oxoethyl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251257
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-chloroanilino)-2-oxoethyl]-methylazanium
CID 9252675
N-(3-chlorophenyl)-3-iodopropanamide
CID 64788380
N-(3-chlorophenyl)-3-[2-hydroxyethyl(prop-2-enyl)amino]propanamide
CID 111423199
potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide
CID 91759454
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
CID 169488723
(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
CID 9299824
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride (CID 30597) is [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride is C=CC[NH+](CC=C)CC(=O)Nc1cccc(Cl)c1.[Cl-].
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride?
The InChIKey is OFNRWBRVAONDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O.ClH/c1-3-8-17(9-4-2)11-14(18)16-13-7-5-6-12(15)10-13;/h3-7,10H,1-2,8-9,11H2,(H,16,18);1H.
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride?
[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride has a molecular weight of 301.22 g/mol, XLogP of -1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 30597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).