2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid

C18H18N2O3 — CID 144600131

IUPAC2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESC=C/C=C(\C=C)c1ccc(CNCc2cc(C(=O)O)ccn2)o1
InChIInChI=1S/C18H18N2O3/c1-3-5-13(4-2)17-7-6-16(23-17)12-19-11-15-10-14(18(21)22)8-9-20-15/h3-10,19H,1-2,11-12H2,(H,21,22)/b13-5+
InChIKeyKACXHTQYNGZYLJ-WLRTZDKTSA-N
MW310.35 g/mol
LogP3.42
Rot. Bonds8

About 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid

2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 144600131) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
PubChem CID144600131
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESC=C/C=C(\C=C)c1ccc(CNCc2cc(C(=O)O)ccn2)o1
InChIInChI=1S/C18H18N2O3/c1-3-5-13(4-2)17-7-6-16(23-17)12-19-11-15-10-14(18(21)22)8-9-20-15/h3-10,19H,1-2,11-12H2,(H,21,22)/b13-5+
InChIKeyKACXHTQYNGZYLJ-WLRTZDKTSA-N
XLogP3.42
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-[[[5-(aminomethyl)furan-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid
CID 114324730
2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid
CID 114324399
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(1,2-oxazol-5-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 106421045
methyl 5-[(pyridin-2-ylmethylamino)methyl]furan-2-carboxylate
CID 43219093
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
2-[(furo[3,2-c]pyridin-4-ylamino)methyl]pyridine-4-carboxylic acid
CID 106534944
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325267
2-[[4-(methylideneamino)phenyl]methyl]pyridine-4-carboxylic acid
CID 145222326

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid (CID 144600131) is 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid is C=C/C=C(\C=C)c1ccc(CNCc2cc(C(=O)O)ccn2)o1.
What is the InChIKey of 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is KACXHTQYNGZYLJ-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-5-13(4-2)17-7-6-16(23-17)12-19-11-15-10-14(18(21)22)8-9-20-15/h3-10,19H,1-2,11-12H2,(H,21,22)/b13-5+.
What are the key properties of 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[(3E)-hexa-1,3,5-trien-3-yl]furan-2-yl]methylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 144600131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).