1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide

C18H30IN5O2 — CID 111770050

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCN1CC.I
InChIInChI=1S/C18H29N5O2.HI/c1-3-11-19-18(21-14-17-6-5-12-22(17)4-2)20-13-15-7-9-16(10-8-15)23(24)25;/h7-10,17H,3-6,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyNSIVNKRUFKJCLU-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.14
Rot. Bonds8

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111770050) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111770050
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCN1CC.I
InChIInChI=1S/C18H29N5O2.HI/c1-3-11-19-18(21-14-17-6-5-12-22(17)4-2)20-13-15-7-9-16(10-8-15)23(24)25;/h7-10,17H,3-6,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyNSIVNKRUFKJCLU-UHFFFAOYSA-N
XLogP3.14
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111770044
1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111261721
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111261315
N,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111261674

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide (CID 111770050) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCN1CC.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is NSIVNKRUFKJCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-3-11-19-18(21-14-17-6-5-12-22(17)4-2)20-13-15-7-9-16(10-8-15)23(24)25;/h7-10,17H,3-6,11-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111770050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).