2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine

C15H25N5O2 — CID 111150068

IUPAC2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O2/c1-3-5-10-18-15(16-4-2)19-12-11-17-13-8-6-7-9-14(13)20(21)22/h6-9,17H,3-5,10-12H2,1-2H3,(H2,16,18,19)
InChIKeyRWPMVYFDUJOINV-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.36
Rot. Bonds9

About 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine

2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111150068) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111150068
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O2/c1-3-5-10-18-15(16-4-2)19-12-11-17-13-8-6-7-9-14(13)20(21)22/h6-9,17H,3-5,10-12H2,1-2H3,(H2,16,18,19)
InChIKeyRWPMVYFDUJOINV-UHFFFAOYSA-N
XLogP2.36
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.36
H-Bond Donors ≤ 53
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-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643010
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111712777
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968758
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110937696
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111217125
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111201994
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111592567
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 109477602
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111663500

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111150068) is 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine is CCCC/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is RWPMVYFDUJOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-3-5-10-18-15(16-4-2)19-12-11-17-13-8-6-7-9-14(13)20(21)22/h6-9,17H,3-5,10-12H2,1-2H3,(H2,16,18,19).
What are the key properties of 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 307.40 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111150068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).