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

C16H27N5O3 — CID 111850652

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H27N5O3/c1-3-24-13-7-6-10-19-16(17-2)20-12-11-18-14-8-4-5-9-15(14)21(22)23/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3,(H2,17,19,20)
InChIKeyGUSSDLZRWISFHN-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.99
Rot. Bonds11

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

1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111850652) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111850652
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H27N5O3/c1-3-24-13-7-6-10-19-16(17-2)20-12-11-18-14-8-4-5-9-15(14)21(22)23/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3,(H2,17,19,20)
InChIKeyGUSSDLZRWISFHN-UHFFFAOYSA-N
XLogP1.99
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407863
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407862
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111716890
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111236106
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111181463
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111850652) is 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is CCOCCCCN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is GUSSDLZRWISFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-3-24-13-7-6-10-19-16(17-2)20-12-11-18-14-8-4-5-9-15(14)21(22)23/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3,(H2,17,19,20).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 337.42 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111850652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).