2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

C14H21N3O4 — CID 103173472

IUPAC2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1ccnc(CN2CCN(CC(=O)O)CC2)c1OC
InChIInChI=1S/C14H21N3O4/c1-20-12-3-4-15-11(14(12)21-2)9-16-5-7-17(8-6-16)10-13(18)19/h3-4H,5-10H2,1-2H3,(H,18,19)
InChIKeyKLBMUPHUXILQSW-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.30
Rot. Bonds6

About 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 103173472) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
PubChem CID103173472
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1ccnc(CN2CCN(CC(=O)O)CC2)c1OC
InChIInChI=1S/C14H21N3O4/c1-20-12-3-4-15-11(14(12)21-2)9-16-5-7-17(8-6-16)10-13(18)19/h3-4H,5-10H2,1-2H3,(H,18,19)
InChIKeyKLBMUPHUXILQSW-UHFFFAOYSA-N
XLogP0.30
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-dimethoxy-2-pyridinyl)methyl]azetidin-3-ol
CID 103173821
1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide
CID 103172874
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103173538
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 103173351
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione
CID 72930183
(3R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methylpiperazine
CID 103173642
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 103173349
(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70740847
(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
CID 95445434
[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propylpiperidin-3-yl]methanol
CID 97141120
1-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 103172885
1-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]azetidin-3-yl]piperazine
CID 103173612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (CID 103173472) is 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is COc1ccnc(CN2CCN(CC(=O)O)CC2)c1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is KLBMUPHUXILQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-20-12-3-4-15-11(14(12)21-2)9-16-5-7-17(8-6-16)10-13(18)19/h3-4H,5-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 103173472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).