2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine

C16H26N4O3 — CID 111401931

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-13(2)12-23-10-6-9-18-16(17-3)19-11-14-7-4-5-8-15(14)20(21)22/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,17,18,19)
InChIKeyFRFPBADSWQSQRN-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.32
Rot. Bonds9

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111401931) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111401931
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-13(2)12-23-10-6-9-18-16(17-3)19-11-14-7-4-5-8-15(14)20(21)22/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,17,18,19)
InChIKeyFRFPBADSWQSQRN-UHFFFAOYSA-N
XLogP2.32
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.32
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
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
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-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111716852
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402062
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine (CID 111401931) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is FRFPBADSWQSQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-13(2)12-23-10-6-9-18-16(17-3)19-11-14-7-4-5-8-15(14)20(21)22/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 322.41 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111401931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).