2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid

C18H30N4O3 — CID 177383169

IUPAC2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
InChIInChI=1S/C18H30N4O3/c1-4-6-9-21(3)10-11-22(5-2)17(23)14-19-13-16-12-15(18(24)25)7-8-20-16/h7-8,12,19H,4-6,9-11,13-14H2,1-3H3,(H,24,25)
InChIKeyZVDVVBQKFXBYJN-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.45
Rot. Bonds12

About 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid

2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 177383169) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID177383169
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
InChIInChI=1S/C18H30N4O3/c1-4-6-9-21(3)10-11-22(5-2)17(23)14-19-13-16-12-15(18(24)25)7-8-20-16/h7-8,12,19H,4-6,9-11,13-14H2,1-3H3,(H,24,25)
InChIKeyZVDVVBQKFXBYJN-UHFFFAOYSA-N
XLogP1.45
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[1-(2,2-difluoroethoxy)ethenyl]-2-pyridinyl]methylamino]-N-[2-(dimethylamino)ethyl]-N-ethylacetamide
CID 126755698
2-[[ethyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 122629206
[2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
CID 146374976
N-(1H-benzimidazol-4-yl)-2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxamide
CID 146374973
anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid
CID 161275558
2-[[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325323
2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid
CID 121346770
2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325401
N-(2,2-dimethylpropyl)-2-[(4-ethenyl-2-pyridinyl)methylamino]-N-ethylacetamide;ethane
CID 144690114
2-[[[(2S)-2-aminohexanoyl]amino]methyl]pyridine-4-carboxylic acid
CID 107146210
2-[(pentan-2-ylamino)methyl]pyridine-4-carboxylic acid
CID 107886544
2-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 126755730

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid (CID 177383169) is 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid is CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is ZVDVVBQKFXBYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-4-6-9-21(3)10-11-22(5-2)17(23)14-19-13-16-12-15(18(24)25)7-8-20-16/h7-8,12,19H,4-6,9-11,13-14H2,1-3H3,(H,24,25).
What are the key properties of 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 1.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 177383169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).