1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C23H31IN4O5 — CID 111657033

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(C(C)N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)c1.I
InChIInChI=1S/C23H30N4O5.HI/c1-16(21-13-19(30-2)10-11-22(21)31-3)26-23(25-15-20-5-4-12-32-20)24-14-17-6-8-18(9-7-17)27(28)29;/h6-11,13,16,20H,4-5,12,14-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyOXUFNDPFHCBFSH-UHFFFAOYSA-N
MW570.43 g/mol
LogP4.21
Rot. Bonds9

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111657033) has the molecular formula C23H31IN4O5 and a molecular weight of 570.43 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111657033
Molecular FormulaC23H31IN4O5
Molecular Weight570.43 g/mol
Exact Mass570.13
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(C(C)N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)c1.I
InChIInChI=1S/C23H30N4O5.HI/c1-16(21-13-19(30-2)10-11-22(21)31-3)26-23(25-15-20-5-4-12-32-20)24-14-17-6-8-18(9-7-17)27(28)29;/h6-11,13,16,20H,4-5,12,14-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyOXUFNDPFHCBFSH-UHFFFAOYSA-N
XLogP4.21
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 110021246
2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541512
1-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541219
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111537496
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111657710
2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540121
1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111657033) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is COc1ccc(OC)c(C(C)N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)c1.I.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OXUFNDPFHCBFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5.HI/c1-16(21-13-19(30-2)10-11-22(21)31-3)26-23(25-15-20-5-4-12-32-20)24-14-17-6-8-18(9-7-17)27(28)29;/h6-11,13,16,20H,4-5,12,14-15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 570.43 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111657033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).