1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C20H34IN5O4 — CID 111021566

IUPAC1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)N1CCOCC1.I
InChIInChI=1S/C20H33N5O4.HI/c1-3-28-12-4-9-21-20(22-15-17(2)24-10-13-29-14-11-24)23-16-18-5-7-19(8-6-18)25(26)27;/h5-8,17H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyYGKZILXRSFGFLD-UHFFFAOYSA-N
MW535.43 g/mol
LogP2.40
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111021566) has the molecular formula C20H34IN5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111021566
Molecular FormulaC20H34IN5O4
Molecular Weight535.43 g/mol
Exact Mass535.17
IUPAC Name1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)N1CCOCC1.I
InChIInChI=1S/C20H33N5O4.HI/c1-3-28-12-4-9-21-20(22-15-17(2)24-10-13-29-14-11-24)23-16-18-5-7-19(8-6-18)25(26)27;/h5-8,17H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyYGKZILXRSFGFLD-UHFFFAOYSA-N
XLogP2.40
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111764887
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111841258
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111008099
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111538012
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111261721

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111021566) is 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)N1CCOCC1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is YGKZILXRSFGFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4.HI/c1-3-28-12-4-9-21-20(22-15-17(2)24-10-13-29-14-11-24)23-16-18-5-7-19(8-6-18)25(26)27;/h5-8,17H,3-4,9-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111021566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).