1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

C20H26N4O3 — CID 111641750

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O3/c1-15(17-7-9-19(27-3)10-8-17)11-12-22-20(21-2)23-14-16-5-4-6-18(13-16)24(25)26/h4-10,13,15H,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyQWPUWVVCURTGGQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.46
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111641750) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111641750
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O3/c1-15(17-7-9-19(27-3)10-8-17)11-12-22-20(21-2)23-14-16-5-4-6-18(13-16)24(25)26/h4-10,13,15H,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyQWPUWVVCURTGGQ-UHFFFAOYSA-N
XLogP3.46
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641514
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641513
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123
N-[2-(dimethylamino)ethyl]-3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111641783
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111277283
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111641750) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is QWPUWVVCURTGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-15(17-7-9-19(27-3)10-8-17)11-12-22-20(21-2)23-14-16-5-4-6-18(13-16)24(25)26/h4-10,13,15H,11-12,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 370.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111641750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).