3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide

C13H11Cl2N3O — CID 77022393

IUPAC3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1cc(Cl)cc(Cl)c1)NCc1ncc[nH]1
InChIInChI=1S/C13H11Cl2N3O/c14-10-5-9(6-11(15)7-10)1-2-13(19)18-8-12-16-3-4-17-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyGKWBCBYMDDWSPK-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.05
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide

3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide (PubChem CID 77022393) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
PubChem CID77022393
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1cc(Cl)cc(Cl)c1)NCc1ncc[nH]1
InChIInChI=1S/C13H11Cl2N3O/c14-10-5-9(6-11(15)7-10)1-2-13(19)18-8-12-16-3-4-17-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyGKWBCBYMDDWSPK-UHFFFAOYSA-N
XLogP3.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022025
3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77021941
3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055769
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
4-amino-3,5-dichloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 82832444
1-(3,4-dichlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 64531467
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649605
N-[2-(3,5-dichlorophenyl)ethyl]-3-(1H-imidazol-2-yl)propanamide
CID 100742829
(E)-3-(3,5-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103741486
(E)-3-(3,5-dichlorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619610
3-amino-4-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 64519520
4-amino-2-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 64517590

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide (CID 77022393) is 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide is O=C(C=Cc1cc(Cl)cc(Cl)c1)NCc1ncc[nH]1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The InChIKey is GKWBCBYMDDWSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c14-10-5-9(6-11(15)7-10)1-2-13(19)18-8-12-16-3-4-17-12/h1-7H,8H2,(H,16,17)(H,18,19).
What are the key properties of 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide has a molecular weight of 296.16 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 77022393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).