(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C20H17BrClN3O — CID 43016440

IUPAC(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN3O/c1-25-13-12-23-20(25)19(15-5-9-17(22)10-6-15)24-18(26)11-4-14-2-7-16(21)8-3-14/h2-13,19H,1H3,(H,24,26)/b11-4+
InChIKeyRHRJVHIACINXMS-NYYWCZLTSA-N
MW430.73 g/mol
LogP4.76
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 43016440) has the molecular formula C20H17BrClN3O and a molecular weight of 430.73 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID43016440
Molecular FormulaC20H17BrClN3O
Molecular Weight430.73 g/mol
Exact Mass429.02
IUPAC Name(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN3O/c1-25-13-12-23-20(25)19(15-5-9-17(22)10-6-15)24-18(26)11-4-14-2-7-16(21)8-3-14/h2-13,19H,1H3,(H,24,26)/b11-4+
InChIKeyRHRJVHIACINXMS-NYYWCZLTSA-N
XLogP4.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24625709
(E)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 46629130
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
CID 43048455
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55462497
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24532888
(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
(2R)-2-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide;hydrochloride
CID 119273847
(E)-3-(3,5-dimethoxyphenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 24523288

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 43016440) is (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cn1ccnc1C(NC(=O)/C=C/c1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is RHRJVHIACINXMS-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H17BrClN3O/c1-25-13-12-23-20(25)19(15-5-9-17(22)10-6-15)24-18(26)11-4-14-2-7-16(21)8-3-14/h2-13,19H,1H3,(H,24,26)/b11-4+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 430.73 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 43016440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).