1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

C17H24N6O4 — CID 109461706

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cc([N+](=O)[O-])cn1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H24N6O4/c1-18-17(19-7-8-22-13-15(12-20-22)23(24)25)21-14-5-3-6-16(11-14)27-10-4-9-26-2/h3,5-6,11-13H,4,7-10H2,1-2H3,(H2,18,19,21)
InChIKeyLQOOBVAUGSFCFH-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.89
Rot. Bonds10

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (PubChem CID 109461706) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
PubChem CID109461706
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cc([N+](=O)[O-])cn1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H24N6O4/c1-18-17(19-7-8-22-13-15(12-20-22)23(24)25)21-14-5-3-6-16(11-14)27-10-4-9-26-2/h3,5-6,11-13H,4,7-10H2,1-2H3,(H2,18,19,21)
InChIKeyLQOOBVAUGSFCFH-UHFFFAOYSA-N
XLogP1.89
TPSA115.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109461705
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109462345
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 109460732
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109459965
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (CID 109461706) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is C/N=C(\NCCn1cc([N+](=O)[O-])cn1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The InChIKey is LQOOBVAUGSFCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4/c1-18-17(19-7-8-22-13-15(12-20-22)23(24)25)21-14-5-3-6-16(11-14)27-10-4-9-26-2/h3,5-6,11-13H,4,7-10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine has a molecular weight of 376.42 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 109461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).