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

C13H19N5O2 — CID 110934315

IUPAC1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C13H19N5O2/c1-14-13(17-10-6-7-10)16-9-8-15-11-4-2-3-5-12(11)18(19)20/h2-5,10,15H,6-9H2,1H3,(H2,14,16,17)
InChIKeyXSTDXHGLTDNYOP-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.33
Rot. Bonds6

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

1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 110934315) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID110934315
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C13H19N5O2/c1-14-13(17-10-6-7-10)16-9-8-15-11-4-2-3-5-12(11)18(19)20/h2-5,10,15H,6-9H2,1H3,(H2,14,16,17)
InChIKeyXSTDXHGLTDNYOP-UHFFFAOYSA-N
XLogP1.33
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.33
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

2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017821
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-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111261674
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407863
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111622941
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111902081
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407862
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852290

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (CID 110934315) is 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is XSTDXHGLTDNYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-14-13(17-10-6-7-10)16-9-8-15-11-4-2-3-5-12(11)18(19)20/h2-5,10,15H,6-9H2,1H3,(H2,14,16,17).
What are the key properties of 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 277.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 110934315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).