(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide

C13H16Cl2N2O — CID 82335727

IUPAC(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESNCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O/c14-11-5-3-10(12(15)9-11)4-6-13(18)17-8-2-1-7-16/h3-6,9H,1-2,7-8,16H2,(H,17,18)/b6-4+
InChIKeyZZPQZYGUUWJJNT-GQCTYLIASA-N
MW287.19 g/mol
LogP2.86
Rot. Bonds6

About (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 82335727) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID82335727
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESNCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O/c14-11-5-3-10(12(15)9-11)4-6-13(18)17-8-2-1-7-16/h3-6,9H,1-2,7-8,16H2,(H,17,18)/b6-4+
InChIKeyZZPQZYGUUWJJNT-GQCTYLIASA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318451
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(E)-3-(2,4-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703845
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 51604937
2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387467
(E)-N-(2-cyclopentylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 100754959
(E)-3-(2,4-dichlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 2541559
2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495196

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide (CID 82335727) is (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide is NCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is ZZPQZYGUUWJJNT-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c14-11-5-3-10(12(15)9-11)4-6-13(18)17-8-2-1-7-16/h3-6,9H,1-2,7-8,16H2,(H,17,18)/b6-4+.
What are the key properties of (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 287.19 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 82335727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).