4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide

C12H19N3O3 — CID 103172274

IUPAC4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide
SMILESCOc1ccnc(CNCCCC(N)=O)c1OC
InChIInChI=1S/C12H19N3O3/c1-17-10-5-7-15-9(12(10)18-2)8-14-6-3-4-11(13)16/h5,7,14H,3-4,6,8H2,1-2H3,(H2,13,16)
InChIKeyRQCXRAZPYHTFHB-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.45
Rot. Bonds8

About 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide

4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide (PubChem CID 103172274) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide
PubChem CID103172274
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide
SMILESCOc1ccnc(CNCCCC(N)=O)c1OC
InChIInChI=1S/C12H19N3O3/c1-17-10-5-7-15-9(12(10)18-2)8-14-6-3-4-11(13)16/h5,7,14H,3-4,6,8H2,1-2H3,(H2,13,16)
InChIKeyRQCXRAZPYHTFHB-UHFFFAOYSA-N
XLogP0.45
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxy-2-pyridinyl)methylamino]propan-1-ol
CID 103172250
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 103172731
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045547
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylprop-2-en-1-amine
CID 103172790
5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103172723
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 103172132
4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-ethyl-2-pyridinyl)methanamine
CID 103172673
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
CID 103172287
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide?
The IUPAC name of 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide (CID 103172274) is 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide.
What is the SMILES notation for 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide?
The canonical SMILES for 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide is COc1ccnc(CNCCCC(N)=O)c1OC.
What is the InChIKey of 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide?
The InChIKey is RQCXRAZPYHTFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-17-10-5-7-15-9(12(10)18-2)8-14-6-3-4-11(13)16/h5,7,14H,3-4,6,8H2,1-2H3,(H2,13,16).
What are the key properties of 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide?
4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide has a molecular weight of 253.30 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide is sourced from PubChem (CID 103172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).