4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid

C13H20N2O3 — CID 43473380

IUPAC4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
SMILESCOc1c(C)cnc(CNCCCC(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-9-7-15-11(10(2)13(9)18-3)8-14-6-4-5-12(16)17/h7,14H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyIMVFBEBEHMPECD-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.66
Rot. Bonds7

About 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid

4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid (PubChem CID 43473380) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
PubChem CID43473380
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
SMILESCOc1c(C)cnc(CNCCCC(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-9-7-15-11(10(2)13(9)18-3)8-14-6-4-5-12(16)17/h7,14H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyIMVFBEBEHMPECD-UHFFFAOYSA-N
XLogP1.66
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]propan-1-amine
CID 28584690
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-N,N-dimethylacetamide
CID 43310961
3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
CID 65025177
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid
CID 60833618
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28568814
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-phenylethanol
CID 43499835
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 43826046
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-(methylamino)butan-2-one
CID 116561189
3-chloro-4-methoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
CID 106242426
tert-butyl N-[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-oxopropyl]carbamate
CID 49354339
2-methoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]propan-1-amine
CID 102698009

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid (CID 43473380) is 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid is COc1c(C)cnc(CNCCCC(=O)O)c1C.
What is the InChIKey of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid?
The InChIKey is IMVFBEBEHMPECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-7-15-11(10(2)13(9)18-3)8-14-6-4-5-12(16)17/h7,14H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid?
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid is sourced from PubChem (CID 43473380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).