N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide

C12H14N4O — CID 70227914

IUPACN-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide
SMILESC/N=C(\N)NC(=O)c1cnc2c(c1)CCC=C2
InChIInChI=1S/C12H14N4O/c1-14-12(13)16-11(17)9-6-8-4-2-3-5-10(8)15-7-9/h3,5-7H,2,4H2,1H3,(H3,13,14,16,17)
InChIKeyQZOFPYSXBXLQAH-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.72
Rot. Bonds1

About N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide

N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide (PubChem CID 70227914) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide
PubChem CID70227914
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide
SMILESC/N=C(\N)NC(=O)c1cnc2c(c1)CCC=C2
InChIInChI=1S/C12H14N4O/c1-14-12(13)16-11(17)9-6-8-4-2-3-5-10(8)15-7-9/h3,5-7H,2,4H2,1H3,(H3,13,14,16,17)
InChIKeyQZOFPYSXBXLQAH-UHFFFAOYSA-N
XLogP0.72
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide (CID 70227914) is N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide is C/N=C(\N)NC(=O)c1cnc2c(c1)CCC=C2.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide?
The InChIKey is QZOFPYSXBXLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-14-12(13)16-11(17)9-6-8-4-2-3-5-10(8)15-7-9/h3,5-7H,2,4H2,1H3,(H3,13,14,16,17).
What are the key properties of N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide?
N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-5,6-dihydroquinoline-3-carboxamide is sourced from PubChem (CID 70227914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).