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

C16H26N4O3 — CID 111240039

IUPAC1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-3-4-11-23-12-7-10-18-16(17-2)19-13-14-8-5-6-9-15(14)20(21)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyKDMQTFHJINLOQG-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.47
Rot. Bonds10

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

1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111240039) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111240039
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-3-4-11-23-12-7-10-18-16(17-2)19-13-14-8-5-6-9-15(14)20(21)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyKDMQTFHJINLOQG-UHFFFAOYSA-N
XLogP2.47
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.47
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-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111946377
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111240039) is 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is CCCCOCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is KDMQTFHJINLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-3-4-11-23-12-7-10-18-16(17-2)19-13-14-8-5-6-9-15(14)20(21)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 322.41 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111240039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).