tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

C19H26N2O4 — CID 85437217

IUPACtert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCOc1ccc(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-13-11-20(12-14-21)17(22)10-7-15-5-8-16(24-4)9-6-15/h5-10H,11-14H2,1-4H3
InChIKeyOETCEQLRYHBQRH-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.79
Rot. Bonds3

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

tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 85437217) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID85437217
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCOc1ccc(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-13-11-20(12-14-21)17(22)10-7-15-5-8-16(24-4)9-6-15/h5-10H,11-14H2,1-4H3
InChIKeyOETCEQLRYHBQRH-UHFFFAOYSA-N
XLogP2.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(2E,4E)-5-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551866
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
CID 139551713
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 46532921
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 85437217) is tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is COc1ccc(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is OETCEQLRYHBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-13-11-20(12-14-21)17(22)10-7-15-5-8-16(24-4)9-6-15/h5-10H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 85437217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).