2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C20H27IN4O4 — CID 111769994

IUPAC2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOCCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C20H26N4O4.HI/c1-27-12-4-11-21-20(23-15-17-5-3-6-19(13-17)28-2)22-14-16-7-9-18(10-8-16)24(25)26;/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDLURAKRCYMCPJA-UHFFFAOYSA-N
MW514.36 g/mol
LogP3.49
Rot. Bonds10

About 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111769994) has the molecular formula C20H27IN4O4 and a molecular weight of 514.36 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111769994
Molecular FormulaC20H27IN4O4
Molecular Weight514.36 g/mol
Exact Mass514.11
IUPAC Name2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCOCCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C20H26N4O4.HI/c1-27-12-4-11-21-20(23-15-17-5-3-6-19(13-17)28-2)22-14-16-7-9-18(10-8-16)24(25)26;/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDLURAKRCYMCPJA-UHFFFAOYSA-N
XLogP3.49
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 53.49
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111541514
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111491683
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751730
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111493940
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)guanidine
CID 75423261
2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541512
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111769994) is 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COCCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is DLURAKRCYMCPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.HI/c1-27-12-4-11-21-20(23-15-17-5-3-6-19(13-17)28-2)22-14-16-7-9-18(10-8-16)24(25)26;/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111769994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).