1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine

C16H24N4O — CID 111079017

IUPAC1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
SMILESCCCCN/C(N)=N/CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H24N4O/c1-2-3-10-18-16(17)19-12-15(21)20-11-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,2-3,6,8,10-12H2,1H3,(H3,17,18,19)
InChIKeyPDVWKEOKLHSJKU-UHFFFAOYSA-N
MW288.40 g/mol
LogP1.67
Rot. Bonds5

About 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine

1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine (PubChem CID 111079017) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
PubChem CID111079017
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
SMILESCCCCN/C(N)=N/CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H24N4O/c1-2-3-10-18-16(17)19-12-15(21)20-11-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,2-3,6,8,10-12H2,1H3,(H3,17,18,19)
InChIKeyPDVWKEOKLHSJKU-UHFFFAOYSA-N
XLogP1.67
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine
CID 111079047
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111079025
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111097758
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 111097765
N-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108957855
N-butyl-4-(3,4-dihydro-2H-quinoline-1-carbonyl)benzamide
CID 109043735
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111079064
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111097779
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971524
3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941954
N-butyl-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 86984103

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine?
The IUPAC name of 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine (CID 111079017) is 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine.
What is the SMILES notation for 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine?
The canonical SMILES for 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine is CCCCN/C(N)=N/CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine?
The InChIKey is PDVWKEOKLHSJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-2-3-10-18-16(17)19-12-15(21)20-11-6-8-13-7-4-5-9-14(13)20/h4-5,7,9H,2-3,6,8,10-12H2,1H3,(H3,17,18,19).
What are the key properties of 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine?
1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine has a molecular weight of 288.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine is sourced from PubChem (CID 111079017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).