1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

C17H29IN6O2 — CID 111261674

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C17H28N6O2.HI/c1-3-22-12-6-7-14(22)13-21-17(18-2)20-11-10-19-15-8-4-5-9-16(15)23(24)25;/h4-5,8-9,14,19H,3,6-7,10-13H2,1-2H3,(H2,18,20,21);1H
InChIKeyFDVLGQQGCSXGRT-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.27
Rot. Bonds8

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111261674) has the molecular formula C17H29IN6O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111261674
Molecular FormulaC17H29IN6O2
Molecular Weight476.36 g/mol
Exact Mass476.14
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C17H28N6O2.HI/c1-3-22-12-6-7-14(22)13-21-17(18-2)20-11-10-19-15-8-4-5-9-16(15)23(24)25;/h4-5,8-9,14,19H,3,6-7,10-13H2,1-2H3,(H2,18,20,21);1H
InChIKeyFDVLGQQGCSXGRT-UHFFFAOYSA-N
XLogP2.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.27
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017821
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111261939
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407862
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111261062
4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111261305

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111261674) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-].I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is FDVLGQQGCSXGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.HI/c1-3-22-12-6-7-14(22)13-21-17(18-2)20-11-10-19-15-8-4-5-9-16(15)23(24)25;/h4-5,8-9,14,19H,3,6-7,10-13H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111261674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).