(E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide

C18H16BrN3O2 — CID 31356955

IUPAC(E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
SMILESCn1ccnc1[C@H](NC(=O)/C=C/c1ccc(Br)o1)c1ccccc1
InChIInChI=1S/C18H16BrN3O2/c1-22-12-11-20-18(22)17(13-5-3-2-4-6-13)21-16(23)10-8-14-7-9-15(19)24-14/h2-12,17H,1H3,(H,21,23)/b10-8+/t17-/m1/s1
InChIKeyUBRXKOOLOIKLEF-SYJIQKIWSA-N
MW386.25 g/mol
LogP3.69
Rot. Bonds5

About (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide

(E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide (PubChem CID 31356955) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
PubChem CID31356955
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name(E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
SMILESCn1ccnc1[C@H](NC(=O)/C=C/c1ccc(Br)o1)c1ccccc1
InChIInChI=1S/C18H16BrN3O2/c1-22-12-11-20-18(22)17(13-5-3-2-4-6-13)21-16(23)10-8-14-7-9-15(19)24-14/h2-12,17H,1H3,(H,21,23)/b10-8+/t17-/m1/s1
InChIKeyUBRXKOOLOIKLEF-SYJIQKIWSA-N
XLogP3.69
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromofuran-2-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 46797124
(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 31357759
(E)-3-(3,5-dimethoxyphenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 24523288
(E)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 46629130
(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 43016440
(E)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 18283783
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 46642025
2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenylethyl)urea
CID 42954342
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 55444565
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
2-hydroxyethyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 79349483

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide (CID 31356955) is (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide is Cn1ccnc1[C@H](NC(=O)/C=C/c1ccc(Br)o1)c1ccccc1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The InChIKey is UBRXKOOLOIKLEF-SYJIQKIWSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-22-12-11-20-18(22)17(13-5-3-2-4-6-13)21-16(23)10-8-14-7-9-15(19)24-14/h2-12,17H,1H3,(H,21,23)/b10-8+/t17-/m1/s1.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
(E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide has a molecular weight of 386.25 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide is sourced from PubChem (CID 31356955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).