(E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide

C21H25BrN2O3 — CID 37226287

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NC[C@H](c1ccco1)N1CCCCC1
InChIInChI=1S/C21H25BrN2O3/c1-26-19-9-8-17(22)14-16(19)7-10-21(25)23-15-18(20-6-5-13-27-20)24-11-3-2-4-12-24/h5-10,13-14,18H,2-4,11-12,15H2,1H3,(H,23,25)/b10-7+/t18-/m1/s1
InChIKeyMYHODZKYHLJXFC-RUJXFNLJSA-N
MW433.35 g/mol
LogP4.41
Rot. Bonds7

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide (PubChem CID 37226287) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide
PubChem CID37226287
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NC[C@H](c1ccco1)N1CCCCC1
InChIInChI=1S/C21H25BrN2O3/c1-26-19-9-8-17(22)14-16(19)7-10-21(25)23-15-18(20-6-5-13-27-20)24-11-3-2-4-12-24/h5-10,13-14,18H,2-4,11-12,15H2,1H3,(H,23,25)/b10-7+/t18-/m1/s1
InChIKeyMYHODZKYHLJXFC-RUJXFNLJSA-N
XLogP4.41
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.41
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)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51162669
(E)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51162670
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3,4-dimethoxy-5-[(E)-prop-1-enyl]benzamide
CID 18161468
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-methoxybenzamide
CID 112503347
4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
3-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]prop-2-enamide
CID 76856800
(E)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7972754
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide
CID 51336080
(E)-3-(2-chlorophenyl)-N-[(2R)-2-(furan-2-yl)-2-thiomorpholin-4-ylethyl]prop-2-enamide
CID 124760652
tert-butyl N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamate
CID 63789729
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 26834257
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 51291075

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide (CID 37226287) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)NC[C@H](c1ccco1)N1CCCCC1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide?
The InChIKey is MYHODZKYHLJXFC-RUJXFNLJSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-26-19-9-8-17(22)14-16(19)7-10-21(25)23-15-18(20-6-5-13-27-20)24-11-3-2-4-12-24/h5-10,13-14,18H,2-4,11-12,15H2,1H3,(H,23,25)/b10-7+/t18-/m1/s1.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide has a molecular weight of 433.35 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide is sourced from PubChem (CID 37226287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).