1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine

C14H19N5O — CID 116511116

IUPAC1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine
SMILESCOCC(C)/N=C(\NN)Nc1cnc2ccccc2c1
InChIInChI=1S/C14H19N5O/c1-10(9-20-2)17-14(19-15)18-12-7-11-5-3-4-6-13(11)16-8-12/h3-8,10H,9,15H2,1-2H3,(H2,17,18,19)
InChIKeyKTKNCMWCLZJKNE-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.50
Rot. Bonds4

About 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine

1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine (PubChem CID 116511116) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine.

Molecular Properties

Compound Name1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine
PubChem CID116511116
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine
SMILESCOCC(C)/N=C(\NN)Nc1cnc2ccccc2c1
InChIInChI=1S/C14H19N5O/c1-10(9-20-2)17-14(19-15)18-12-7-11-5-3-4-6-13(11)16-8-12/h3-8,10H,9,15H2,1-2H3,(H2,17,18,19)
InChIKeyKTKNCMWCLZJKNE-UHFFFAOYSA-N
XLogP1.50
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine?
The IUPAC name of 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine (CID 116511116) is 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine.
What is the SMILES notation for 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine?
The canonical SMILES for 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine is COCC(C)/N=C(\NN)Nc1cnc2ccccc2c1.
What is the InChIKey of 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine?
The InChIKey is KTKNCMWCLZJKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10(9-20-2)17-14(19-15)18-12-7-11-5-3-4-6-13(11)16-8-12/h3-8,10H,9,15H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine?
1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine has a molecular weight of 273.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1-methoxypropan-2-yl)-3-quinolin-3-ylguanidine is sourced from PubChem (CID 116511116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).