5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid

C14H21N3O4 — CID 81090732

IUPAC5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESCCCCOCCNC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C14H21N3O4/c1-2-3-7-21-8-6-15-14(20)17-10-11-4-5-12(13(18)19)16-9-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyYEMDBOHMCUONKL-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.40
Rot. Bonds9

About 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid

5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 81090732) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
PubChem CID81090732
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESCCCCOCCNC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C14H21N3O4/c1-2-3-7-21-8-6-15-14(20)17-10-11-4-5-12(13(18)19)16-9-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyYEMDBOHMCUONKL-UHFFFAOYSA-N
XLogP1.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-but-3-enoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 106404852
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535
5-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 106238714
5-[(octanoylamino)methyl]pyridine-2-carboxylic acid
CID 81099659
5-[(3-sulfamoylpropylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090654
5-[(cyclobutylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81096105
5-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81090541
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 113465161
1-(3-butoxypropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868142
5-[(2-pyrazol-1-ylethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090461
5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
5-[[(3-methylcyclopentyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 107414510

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid (CID 81090732) is 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid is CCCCOCCNC(=O)NCc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is YEMDBOHMCUONKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-3-7-21-8-6-15-14(20)17-10-11-4-5-12(13(18)19)16-9-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,19)(H2,15,17,20).
What are the key properties of 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81090732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).