N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide

C24H28FN3O4 — CID 29200234

IUPACN-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C24H28FN3O4/c1-31-21-9-3-18(17-22(21)32-2)4-10-23(29)28-15-13-27(14-16-28)12-11-26-24(30)19-5-7-20(25)8-6-19/h3-10,17H,11-16H2,1-2H3,(H,26,30)/b10-4+
InChIKeyCVINSGYPFBXMBW-ONNFQVAWSA-N
MW441.50 g/mol
LogP2.43
Rot. Bonds8

About N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide

N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 29200234) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
PubChem CID29200234
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC NameN-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
SMILESCOc1ccc(/C=C/C(=O)N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C24H28FN3O4/c1-31-21-9-3-18(17-22(21)32-2)4-10-23(29)28-15-13-27(14-16-28)12-11-26-24(30)19-5-7-20(25)8-6-19/h3-10,17H,11-16H2,1-2H3,(H,26,30)/b10-4+
InChIKeyCVINSGYPFBXMBW-ONNFQVAWSA-N
XLogP2.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
CID 141218435
4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide
CID 29200385
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935704
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
N-[2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200156
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
(Z)-3-(3-fluoro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 97455101

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide (CID 29200234) is N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide is COc1ccc(/C=C/C(=O)N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is CVINSGYPFBXMBW-ONNFQVAWSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-31-21-9-3-18(17-22(21)32-2)4-10-23(29)28-15-13-27(14-16-28)12-11-26-24(30)19-5-7-20(25)8-6-19/h3-10,17H,11-16H2,1-2H3,(H,26,30)/b10-4+.
What are the key properties of N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide?
N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide has a molecular weight of 441.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 29200234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).