benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate

C23H26N2O4 — CID 59727907

IUPACbenzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
SMILESC=CCc1cc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)ccc1OC
InChIInChI=1S/C23H26N2O4/c1-3-7-19-16-20(10-11-21(19)28-2)22(26)24-12-14-25(15-13-24)23(27)29-17-18-8-5-4-6-9-18/h3-6,8-11,16H,1,7,12-15,17H2,2H3
InChIKeyLFQBSIIURHHKBS-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.52
Rot. Bonds6

About benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate

benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate (PubChem CID 59727907) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
PubChem CID59727907
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
SMILESC=CCc1cc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)ccc1OC
InChIInChI=1S/C23H26N2O4/c1-3-7-19-16-20(10-11-21(19)28-2)22(26)24-12-14-25(15-13-24)23(27)29-17-18-8-5-4-6-9-18/h3-6,8-11,16H,1,7,12-15,17H2,2H3
InChIKeyLFQBSIIURHHKBS-UHFFFAOYSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032
benzyl aziridine-1-carboxylate;silane
CID 158496499
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
8a-benzyl-7-(4-methoxy-3-prop-2-enylbenzoyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146044981
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
N-benzyl-4-(3,4-dimethoxybenzoyl)piperazine-1-carboxamide
CID 110365684
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate (CID 59727907) is benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate is C=CCc1cc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)ccc1OC.
What is the InChIKey of benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate?
The InChIKey is LFQBSIIURHHKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-7-19-16-20(10-11-21(19)28-2)22(26)24-12-14-25(15-13-24)23(27)29-17-18-8-5-4-6-9-18/h3-6,8-11,16H,1,7,12-15,17H2,2H3.
What are the key properties of benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate?
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).