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

C19H32IN5O2 — CID 111770044

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(C)C.I
InChIInChI=1S/C19H31N5O2.HI/c1-4-23-11-5-6-18(23)14-22-19(20-12-15(2)3)21-13-16-7-9-17(10-8-16)24(25)26;/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJIUGTCFVQYVZSO-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.39
Rot. Bonds8

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111770044) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111770044
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(C)C.I
InChIInChI=1S/C19H31N5O2.HI/c1-4-23-11-5-6-18(23)14-22-19(20-12-15(2)3)21-13-16-7-9-17(10-8-16)24(25)26;/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyJIUGTCFVQYVZSO-UHFFFAOYSA-N
XLogP3.39
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.39
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]-2-[(4-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111770050
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-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111261315
1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111776313
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 110021025

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111770044) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(C)C.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is JIUGTCFVQYVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-4-23-11-5-6-18(23)14-22-19(20-12-15(2)3)21-13-16-7-9-17(10-8-16)24(25)26;/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.39, 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]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111770044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).