3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid

C26H37N3O6 — CID 174596109

IUPAC3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid
SMILESCOc1ccc(CN2CCN(CCCOCCc3ccc(C(=O)O)cc3N)CC2)c(OC)c1OC
InChIInChI=1S/C26H37N3O6/c1-32-23-8-7-21(24(33-2)25(23)34-3)18-29-13-11-28(12-14-29)10-4-15-35-16-9-19-5-6-20(26(30)31)17-22(19)27/h5-8,17H,4,9-16,18,27H2,1-3H3,(H,30,31)
InChIKeyJDBRAYAMALBWQN-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.76
Rot. Bonds13

About 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid

3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid (PubChem CID 174596109) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid
PubChem CID174596109
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid
SMILESCOc1ccc(CN2CCN(CCCOCCc3ccc(C(=O)O)cc3N)CC2)c(OC)c1OC
InChIInChI=1S/C26H37N3O6/c1-32-23-8-7-21(24(33-2)25(23)34-3)18-29-13-11-28(12-14-29)10-4-15-35-16-9-19-5-6-20(26(30)31)17-22(19)27/h5-8,17H,4,9-16,18,27H2,1-3H3,(H,30,31)
InChIKeyJDBRAYAMALBWQN-UHFFFAOYSA-N
XLogP2.76
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 174549287
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
CID 174535228
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366796
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
3-[(2-fluorobenzoyl)amino]-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoic acid
CID 174535212
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid?
The IUPAC name of 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid (CID 174596109) is 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid?
The canonical SMILES for 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid is COc1ccc(CN2CCN(CCCOCCc3ccc(C(=O)O)cc3N)CC2)c(OC)c1OC.
What is the InChIKey of 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid?
The InChIKey is JDBRAYAMALBWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-32-23-8-7-21(24(33-2)25(23)34-3)18-29-13-11-28(12-14-29)10-4-15-35-16-9-19-5-6-20(26(30)31)17-22(19)27/h5-8,17H,4,9-16,18,27H2,1-3H3,(H,30,31).
What are the key properties of 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid?
3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid has a molecular weight of 487.60 g/mol, XLogP of 2.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid is sourced from PubChem (CID 174596109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).