1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C13H20N4O3 — CID 110975271

IUPAC1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-14-13(15-8-5-9-20-2)16-10-11-6-3-4-7-12(11)17(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H2,14,15,16)
InChIKeyODKQAHMEZZRLPC-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.30
Rot. Bonds7

About 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 110975271) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID110975271
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-14-13(15-8-5-9-20-2)16-10-11-6-3-4-7-12(11)17(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H2,14,15,16)
InChIKeyODKQAHMEZZRLPC-UHFFFAOYSA-N
XLogP1.30
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111946377
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109459965
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111716852

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 110975271) is 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCCCOC)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is ODKQAHMEZZRLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-14-13(15-8-5-9-20-2)16-10-11-6-3-4-7-12(11)17(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 280.33 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 110975271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).