2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide

C19H19Cl2N3O2 — CID 88983098

IUPAC2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide
SMILESCOc1ccc(NC(=O)CC2=CC(Cl)C(Cl)C=C2)cc1-n1cnc(C)c1
InChIInChI=1S/C19H19Cl2N3O2/c1-12-10-24(11-22-12)17-9-14(4-6-18(17)26-2)23-19(25)8-13-3-5-15(20)16(21)7-13/h3-7,9-11,15-16H,8H2,1-2H3,(H,23,25)
InChIKeySLKDFHNVHGJUKW-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.23
Rot. Bonds5

About 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide

2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide (PubChem CID 88983098) has the molecular formula C19H19Cl2N3O2 and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide
PubChem CID88983098
Molecular FormulaC19H19Cl2N3O2
Molecular Weight392.29 g/mol
Exact Mass391.09
IUPAC Name2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide
SMILESCOc1ccc(NC(=O)CC2=CC(Cl)C(Cl)C=C2)cc1-n1cnc(C)c1
InChIInChI=1S/C19H19Cl2N3O2/c1-12-10-24(11-22-12)17-9-14(4-6-18(17)26-2)23-19(25)8-13-3-5-15(20)16(21)7-13/h3-7,9-11,15-16H,8H2,1-2H3,(H,23,25)
InChIKeySLKDFHNVHGJUKW-UHFFFAOYSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
2-(4-chlorobenzoyl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]benzamide
CID 67809152
1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(3-phenylpropyl)urea
CID 24855735
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
CID 59472728
N-[4-(4-methylimidazol-1-yl)phenyl]-2-phenylacetamide
CID 139426275
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855696
3-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzamide
CID 67807911
1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 175288050
N-[4-methoxy-3-(tetrazol-1-yl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119798049
N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 52866977
3-[(2,5-dimethoxyphenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67808898

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide (CID 88983098) is 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide is COc1ccc(NC(=O)CC2=CC(Cl)C(Cl)C=C2)cc1-n1cnc(C)c1.
What is the InChIKey of 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide?
The InChIKey is SLKDFHNVHGJUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2/c1-12-10-24(11-22-12)17-9-14(4-6-18(17)26-2)23-19(25)8-13-3-5-15(20)16(21)7-13/h3-7,9-11,15-16H,8H2,1-2H3,(H,23,25).
What are the key properties of 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide?
2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide has a molecular weight of 392.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-N-[4-methoxy-3-(4-methylimidazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 88983098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).