1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine

C16H24N4O — CID 111823631

IUPAC1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
SMILESCC(C)CCN/C(N)=N/CC1CC(=O)Nc2ccccc21
InChIInChI=1S/C16H24N4O/c1-11(2)7-8-18-16(17)19-10-12-9-15(21)20-14-6-4-3-5-13(12)14/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)(H3,17,18,19)
InChIKeyZDPVVXDHKSSTEW-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.06
Rot. Bonds5

About 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine

1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine (PubChem CID 111823631) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
PubChem CID111823631
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
SMILESCC(C)CCN/C(N)=N/CC1CC(=O)Nc2ccccc21
InChIInChI=1S/C16H24N4O/c1-11(2)7-8-18-16(17)19-10-12-9-15(21)20-14-6-4-3-5-13(12)14/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)(H3,17,18,19)
InChIKeyZDPVVXDHKSSTEW-UHFFFAOYSA-N
XLogP2.06
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine (CID 111823631) is 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine is CC(C)CCN/C(N)=N/CC1CC(=O)Nc2ccccc21.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The InChIKey is ZDPVVXDHKSSTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-11(2)7-8-18-16(17)19-10-12-9-15(21)20-14-6-4-3-5-13(12)14/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)(H3,17,18,19).
What are the key properties of 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine has a molecular weight of 288.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine is sourced from PubChem (CID 111823631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).