1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid

C17H19N3O2 — CID 146371707

IUPAC1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cccc(-c2nc(C)ccc2N)c1
InChIInChI=1S/C17H19N3O2/c1-3-5-15(20-17(21)22)12-6-4-7-13(10-12)16-14(18)9-8-11(2)19-16/h3-4,6-10,15,20H,1,5,18H2,2H3,(H,21,22)
InChIKeyYXLNTDAITQWOBQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.52
Rot. Bonds5

About 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid

1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid (PubChem CID 146371707) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid.

Molecular Properties

Compound Name1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid
PubChem CID146371707
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cccc(-c2nc(C)ccc2N)c1
InChIInChI=1S/C17H19N3O2/c1-3-5-15(20-17(21)22)12-6-4-7-13(10-12)16-14(18)9-8-11(2)19-16/h3-4,6-10,15,20H,1,5,18H2,2H3,(H,21,22)
InChIKeyYXLNTDAITQWOBQ-UHFFFAOYSA-N
XLogP3.52
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid?
The IUPAC name of 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid (CID 146371707) is 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid.
What is the SMILES notation for 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid?
The canonical SMILES for 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid is C=CCC(NC(=O)O)c1cccc(-c2nc(C)ccc2N)c1.
What is the InChIKey of 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid?
The InChIKey is YXLNTDAITQWOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-5-15(20-17(21)22)12-6-4-7-13(10-12)16-14(18)9-8-11(2)19-16/h3-4,6-10,15,20H,1,5,18H2,2H3,(H,21,22).
What are the key properties of 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid?
1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid has a molecular weight of 297.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-6-methyl-2-pyridinyl)phenyl]but-3-enylcarbamic acid is sourced from PubChem (CID 146371707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).