1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine

C17H26N4O2 — CID 109469171

IUPAC1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC1(CC)CCC1
InChIInChI=1S/C17H26N4O2/c1-3-17(9-6-10-17)13-20-16(18-4-2)19-12-14-7-5-8-15(11-14)21(22)23/h5,7-8,11H,3-4,6,9-10,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyVQMZPZSKVKSALQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.23
Rot. Bonds7

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

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 109469171) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID109469171
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC1(CC)CCC1
InChIInChI=1S/C17H26N4O2/c1-3-17(9-6-10-17)13-20-16(18-4-2)19-12-14-7-5-8-15(11-14)21(22)23/h5,7-8,11H,3-4,6,9-10,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyVQMZPZSKVKSALQ-UHFFFAOYSA-N
XLogP3.23
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468590
N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine
CID 113252692
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109470809
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470687
1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
CID 86781282
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine
CID 109469439
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111230270
3-[[[ethylamino-[[1-(2-methoxyethyl)cyclopentyl]methylamino]methylidene]amino]methyl]benzamide
CID 109451689

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine (CID 109469171) is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC1(CC)CCC1.
What is the InChIKey of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is VQMZPZSKVKSALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-17(9-6-10-17)13-20-16(18-4-2)19-12-14-7-5-8-15(11-14)21(22)23/h5,7-8,11H,3-4,6,9-10,12-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine?
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 318.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 109469171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).