1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine

C20H33N5O3 — CID 111261721

IUPAC1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCN1CC
InChIInChI=1S/C20H33N5O3/c1-3-24-13-5-7-19(24)16-23-20(21-12-6-14-28-4-2)22-15-17-8-10-18(11-9-17)25(26)27/h8-11,19H,3-7,12-16H2,1-2H3,(H2,21,22,23)
InChIKeyDIJVLVABIGKJJK-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.54
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111261721) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111261721
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCN1CC
InChIInChI=1S/C20H33N5O3/c1-3-24-13-5-7-19(24)16-23-20(21-12-6-14-28-4-2)22-15-17-8-10-18(11-9-17)25(26)27/h8-11,19H,3-7,12-16H2,1-2H3,(H2,21,22,23)
InChIKeyDIJVLVABIGKJJK-UHFFFAOYSA-N
XLogP2.54
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
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': '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-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111770044
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136924091

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine (CID 111261721) is 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCN1CC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is DIJVLVABIGKJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-3-24-13-5-7-19(24)16-23-20(21-12-6-14-28-4-2)22-15-17-8-10-18(11-9-17)25(26)27/h8-11,19H,3-7,12-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 391.52 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111261721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).