1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

C16H26N4O3 — CID 111944365

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCCOCC
InChIInChI=1S/C16H26N4O3/c1-3-17-16(18-11-7-8-12-23-4-2)19-13-14-9-5-6-10-15(14)20(21)22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,17,18,19)
InChIKeyOYTIDSASNAPWEN-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.47
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111944365) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111944365
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCCOCC
InChIInChI=1S/C16H26N4O3/c1-3-17-16(18-11-7-8-12-23-4-2)19-13-14-9-5-6-10-15(14)20(21)22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,17,18,19)
InChIKeyOYTIDSASNAPWEN-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-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111391363
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111386992
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945264

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (CID 111944365) is 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is OYTIDSASNAPWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-3-17-16(18-11-7-8-12-23-4-2)19-13-14-9-5-6-10-15(14)20(21)22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
1-(4-ethoxybutyl)-3-ethyl-2-[(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-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111944365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).