anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid

C22H33N3O3 — CID 161275558

IUPACanisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid
SMILESCCN(CC)CCCCNCc1cc(C(=O)O)ccn1.COc1ccccc1
InChIInChI=1S/C15H25N3O2.C7H8O/c1-3-18(4-2)10-6-5-8-16-12-14-11-13(15(19)20)7-9-17-14;1-8-7-5-3-2-4-6-7/h7,9,11,16H,3-6,8,10,12H2,1-2H3,(H,19,20);2-6H,1H3
InChIKeyVEJXQHGSEKKJGC-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.69
Rot. Bonds11

About anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid

anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 161275558) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Nameanisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid
PubChem CID161275558
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nameanisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid
SMILESCCN(CC)CCCCNCc1cc(C(=O)O)ccn1.COc1ccccc1
InChIInChI=1S/C15H25N3O2.C7H8O/c1-3-18(4-2)10-6-5-8-16-12-14-11-13(15(19)20)7-9-17-14;1-8-7-5-3-2-4-6-7/h7,9,11,16H,3-6,8,10,12H2,1-2H3,(H,19,20);2-6H,1H3
InChIKeyVEJXQHGSEKKJGC-UHFFFAOYSA-N
XLogP3.69
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.69
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

N',N'-diethyl-N-(pyrazin-2-ylmethyl)butane-1,4-diamine
CID 83960493
[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate
CID 126755576
2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
CID 177383169
2-[4-(diethylamino)butylamino]-1-phenylethanone
CID 82101197
N',N'-diethyl-N-[(6-methoxy-2-pyridinyl)methyl]propane-1,3-diamine
CID 63993512
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
2-[[ethyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 122629206
2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol
CID 78427614
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
N-[(4-methoxy-2-pyridinyl)methyl]propan-1-amine
CID 62291375
7-[[4-(diethylamino)butylamino]methyl]-3-(3,5-dimethoxy-2-methylphenyl)-1H-1,6-naphthyridin-2-one
CID 70286937
2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325401

Frequently Asked Questions

What is the IUPAC name of anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid (CID 161275558) is anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid is CCN(CC)CCCCNCc1cc(C(=O)O)ccn1.COc1ccccc1.
What is the InChIKey of anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is VEJXQHGSEKKJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.C7H8O/c1-3-18(4-2)10-6-5-8-16-12-14-11-13(15(19)20)7-9-17-14;1-8-7-5-3-2-4-6-7/h7,9,11,16H,3-6,8,10,12H2,1-2H3,(H,19,20);2-6H,1H3.
What are the key properties of anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid?
anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 387.52 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 161275558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).