2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid

C19H23N3O3 — CID 139774634

IUPAC2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid
SMILESCOc1cccc(CN2CCN(c3ccc(N)c(C(=O)O)c3)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-25-16-4-2-3-14(11-16)13-21-7-9-22(10-8-21)15-5-6-18(20)17(12-15)19(23)24/h2-6,11-12H,7-10,13,20H2,1H3,(H,23,24)
InChIKeyDGSDMADAFJWHQG-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.30
Rot. Bonds5

About 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid

2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid (PubChem CID 139774634) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid
PubChem CID139774634
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid
SMILESCOc1cccc(CN2CCN(c3ccc(N)c(C(=O)O)c3)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-25-16-4-2-3-14(11-16)13-21-7-9-22(10-8-21)15-5-6-18(20)17(12-15)19(23)24/h2-6,11-12H,7-10,13,20H2,1H3,(H,23,24)
InChIKeyDGSDMADAFJWHQG-UHFFFAOYSA-N
XLogP2.30
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline
CID 28800345
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
N-(furan-2-ylmethyl)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 46055949

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid (CID 139774634) is 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid is COc1cccc(CN2CCN(c3ccc(N)c(C(=O)O)c3)CC2)c1.
What is the InChIKey of 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid?
The InChIKey is DGSDMADAFJWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-16-4-2-3-14(11-16)13-21-7-9-22(10-8-21)15-5-6-18(20)17(12-15)19(23)24/h2-6,11-12H,7-10,13,20H2,1H3,(H,23,24).
What are the key properties of 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid?
2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 139774634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).