4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine

C38H62N4O9 — CID 158860158

IUPAC4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine
SMILESCCCCOc1c(OC)cc(C(=O)N2CCN(CC)CC2)cc1OC.CCCCOc1c(OC)cc(C(=O)O)cc1OC.CCN1CCNCC1
InChIInChI=1S/C19H30N2O4.C13H18O5.C6H14N2/c1-5-7-12-25-18-16(23-3)13-15(14-17(18)24-4)19(22)21-10-8-20(6-2)9-11-21;1-4-5-6-18-12-10(16-2)7-9(13(14)15)8-11(12)17-3;1-2-8-5-3-7-4-6-8/h13-14H,5-12H2,1-4H3;7-8H,4-6H2,1-3H3,(H,14,15);7H,2-6H2,1H3
InChIKeyJAOAQJINWCKQDK-UHFFFAOYSA-N
MW718.93 g/mol
LogP5.15
Rot. Bonds16

About 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine

4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine (PubChem CID 158860158) has the molecular formula C38H62N4O9 and a molecular weight of 718.93 g/mol. Its IUPAC name is 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine.

Molecular Properties

Compound Name4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine
PubChem CID158860158
Molecular FormulaC38H62N4O9
Molecular Weight718.93 g/mol
Exact Mass718.45
IUPAC Name4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine
SMILESCCCCOc1c(OC)cc(C(=O)N2CCN(CC)CC2)cc1OC.CCCCOc1c(OC)cc(C(=O)O)cc1OC.CCN1CCNCC1
InChIInChI=1S/C19H30N2O4.C13H18O5.C6H14N2/c1-5-7-12-25-18-16(23-3)13-15(14-17(18)24-4)19(22)21-10-8-20(6-2)9-11-21;1-4-5-6-18-12-10(16-2)7-9(13(14)15)8-11(12)17-3;1-2-8-5-3-7-4-6-8/h13-14H,5-12H2,1-4H3;7-8H,4-6H2,1-3H3,(H,14,15);7H,2-6H2,1H3
InChIKeyJAOAQJINWCKQDK-UHFFFAOYSA-N
XLogP5.15
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine?
The IUPAC name of 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine (CID 158860158) is 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine.
What is the SMILES notation for 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine?
The canonical SMILES for 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine is CCCCOc1c(OC)cc(C(=O)N2CCN(CC)CC2)cc1OC.CCCCOc1c(OC)cc(C(=O)O)cc1OC.CCN1CCNCC1.
What is the InChIKey of 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine?
The InChIKey is JAOAQJINWCKQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4.C13H18O5.C6H14N2/c1-5-7-12-25-18-16(23-3)13-15(14-17(18)24-4)19(22)21-10-8-20(6-2)9-11-21;1-4-5-6-18-12-10(16-2)7-9(13(14)15)8-11(12)17-3;1-2-8-5-3-7-4-6-8/h13-14H,5-12H2,1-4H3;7-8H,4-6H2,1-3H3,(H,14,15);7H,2-6H2,1H3.
What are the key properties of 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine?
4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine has a molecular weight of 718.93 g/mol, XLogP of 5.15, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine is sourced from PubChem (CID 158860158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).