tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

C22H30N2O5 — CID 46532921

IUPACtert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESC=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C22H30N2O5/c1-6-15-28-18-9-7-17(16-19(18)27-5)8-10-20(25)23-11-13-24(14-12-23)21(26)29-22(2,3)4/h6-10,16H,1,11-15H2,2-5H3/b10-8+
InChIKeyYNBJFJQFWCYRJB-CSKARUKUSA-N
MW402.49 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 46532921) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID46532921
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nametert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESC=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C22H30N2O5/c1-6-15-28-18-9-7-17(16-19(18)27-5)8-10-20(25)23-11-13-24(14-12-23)21(26)29-22(2,3)4/h6-10,16H,1,11-15H2,2-5H3/b10-8+
InChIKeyYNBJFJQFWCYRJB-CSKARUKUSA-N
XLogP3.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
CID 97435391
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779330
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 55746686
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226385
N-benzyl-1-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 38062485
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 46532921) is tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is C=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is YNBJFJQFWCYRJB-CSKARUKUSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-6-15-28-18-9-7-17(16-19(18)27-5)8-10-20(25)23-11-13-24(14-12-23)21(26)29-22(2,3)4/h6-10,16H,1,11-15H2,2-5H3/b10-8+.
What are the key properties of tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46532921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).