3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide

C22H25BrN2O3 — CID 71806853

IUPAC3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide
SMILESO=C(CCc1ccccc1Br)NCC1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C22H25BrN2O3/c23-20-6-2-1-4-18(20)7-9-21(26)24-16-17-11-13-25(14-12-17)22(27)10-8-19-5-3-15-28-19/h1-6,8,10,15,17H,7,9,11-14,16H2,(H,24,26)/b10-8+
InChIKeyVTFIFAANMZFLSS-CSKARUKUSA-N
MW445.36 g/mol
LogP4.04
Rot. Bonds7

About 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide

3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide (PubChem CID 71806853) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide
PubChem CID71806853
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide
SMILESO=C(CCc1ccccc1Br)NCC1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C22H25BrN2O3/c23-20-6-2-1-4-18(20)7-9-21(26)24-16-17-11-13-25(14-12-17)22(27)10-8-19-5-3-15-28-19/h1-6,8,10,15,17H,7,9,11-14,16H2,(H,24,26)/b10-8+
InChIKeyVTFIFAANMZFLSS-CSKARUKUSA-N
XLogP4.04
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.04
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

N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide
CID 71961558
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 91939598
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919519
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796797
3-(2-bromophenyl)-N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]propanamide
CID 126853012
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
N-[(1-acetylpiperidin-4-yl)methyl]-3-(2-methylphenyl)propanamide
CID 110736193
tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919459
N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
CID 171139296
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(furan-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 71961619

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide (CID 71806853) is 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide is O=C(CCc1ccccc1Br)NCC1CCN(C(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide?
The InChIKey is VTFIFAANMZFLSS-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c23-20-6-2-1-4-18(20)7-9-21(26)24-16-17-11-13-25(14-12-17)22(27)10-8-19-5-3-15-28-19/h1-6,8,10,15,17H,7,9,11-14,16H2,(H,24,26)/b10-8+.
What are the key properties of 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide?
3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide has a molecular weight of 445.36 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 71806853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).