4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one

C20H27ClN2O4 — CID 162351641

IUPAC4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCl)CC2)cc1OC
InChIInChI=1S/C20H27ClN2O4/c1-3-27-17-8-6-16(15-18(17)26-2)7-9-20(25)23-13-11-22(12-14-23)19(24)5-4-10-21/h6-9,15H,3-5,10-14H2,1-2H3/b9-7+
InChIKeyWAHGLELGRGIZKC-VQHVLOKHSA-N
MW394.90 g/mol
LogP2.80
Rot. Bonds8

About 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one

4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one (PubChem CID 162351641) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
PubChem CID162351641
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCl)CC2)cc1OC
InChIInChI=1S/C20H27ClN2O4/c1-3-27-17-8-6-16(15-18(17)26-2)7-9-20(25)23-13-11-22(12-14-23)19(24)5-4-10-21/h6-9,15H,3-5,10-14H2,1-2H3/b9-7+
InChIKeyWAHGLELGRGIZKC-VQHVLOKHSA-N
XLogP2.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55810468
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986
4-chloro-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 108570291
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
N,N-diethyl-2-[4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 55446881

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one (CID 162351641) is 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one is CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCl)CC2)cc1OC.
What is the InChIKey of 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?
The InChIKey is WAHGLELGRGIZKC-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-3-27-17-8-6-16(15-18(17)26-2)7-9-20(25)23-13-11-22(12-14-23)19(24)5-4-10-21/h6-9,15H,3-5,10-14H2,1-2H3/b9-7+.
What are the key properties of 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?
4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one has a molecular weight of 394.90 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 162351641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).