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

C21H26N4O — CID 111823665

IUPAC1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CC2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-3-14(2)15-8-10-17(11-9-15)24-21(22)23-13-16-12-20(26)25-19-7-5-4-6-18(16)19/h4-11,14,16H,3,12-13H2,1-2H3,(H,25,26)(H3,22,23,24)
InChIKeyDIRDEFHVYYUJFZ-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.05
Rot. Bonds5

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

1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine (PubChem CID 111823665) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
PubChem CID111823665
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CC2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-3-14(2)15-8-10-17(11-9-15)24-21(22)23-13-16-12-20(26)25-19-7-5-4-6-18(16)19/h4-11,14,16H,3,12-13H2,1-2H3,(H,25,26)(H3,22,23,24)
InChIKeyDIRDEFHVYYUJFZ-UHFFFAOYSA-N
XLogP4.05
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.05
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'}

Analyze 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823663
1-(3-methylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823603
1-(3-methylbutyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823631
1-(3-chloro-4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 111823642
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 111823644
2-(2-methylpropyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823615
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
3-ethyl-1,1-dimethyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 86780927
N-butan-2-yl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 4616929
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-[4-[[[ethylamino-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 109375951
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine (CID 111823665) is 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine is CCC(C)c1ccc(N/C(N)=N/CC2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
The InChIKey is DIRDEFHVYYUJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-14(2)15-8-10-17(11-9-15)24-21(22)23-13-16-12-20(26)25-19-7-5-4-6-18(16)19/h4-11,14,16H,3,12-13H2,1-2H3,(H,25,26)(H3,22,23,24).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine is sourced from PubChem (CID 111823665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).