1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C22H31IN4O6 — CID 111146163

IUPAC1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H30N4O6.HI/c1-5-32-12-6-11-23-22(24-15-16-7-9-18(10-8-16)26(27)28)25-17-13-19(29-2)21(31-4)20(14-17)30-3;/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyXIDHUPQDSGHCRV-UHFFFAOYSA-N
MW574.42 g/mol
LogP4.22
Rot. Bonds12

About 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111146163) has the molecular formula C22H31IN4O6 and a molecular weight of 574.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111146163
Molecular FormulaC22H31IN4O6
Molecular Weight574.42 g/mol
Exact Mass574.13
IUPAC Name1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H30N4O6.HI/c1-5-32-12-6-11-23-22(24-15-16-7-9-18(10-8-16)26(27)28)25-17-13-19(29-2)21(31-4)20(14-17)30-3;/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyXIDHUPQDSGHCRV-UHFFFAOYSA-N
XLogP4.22
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111378333
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751730
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136924091
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111146163) is 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is XIDHUPQDSGHCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6.HI/c1-5-32-12-6-11-23-22(24-15-16-7-9-18(10-8-16)26(27)28)25-17-13-19(29-2)21(31-4)20(14-17)30-3;/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 574.42 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111146163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).