2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C20H24ClIN4O3 — CID 111540121

IUPAC2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(CN/C(=N/Cc2cccc(Cl)c2)NCC2CCCO2)cc1
InChIInChI=1S/C20H23ClN4O3.HI/c21-17-4-1-3-16(11-17)13-23-20(24-14-19-5-2-10-28-19)22-12-15-6-8-18(9-7-15)25(26)27;/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H2,22,23,24);1H
InChIKeyJEYCMODQZDFXOS-UHFFFAOYSA-N
MW530.79 g/mol
LogP4.28
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111540121) has the molecular formula C20H24ClIN4O3 and a molecular weight of 530.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111540121
Molecular FormulaC20H24ClIN4O3
Molecular Weight530.79 g/mol
Exact Mass530.06
IUPAC Name2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=[N+]([O-])c1ccc(CN/C(=N/Cc2cccc(Cl)c2)NCC2CCCO2)cc1
InChIInChI=1S/C20H23ClN4O3.HI/c21-17-4-1-3-16(11-17)13-23-20(24-14-19-5-2-10-28-19)22-12-15-6-8-18(9-7-15)25(26)27;/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H2,22,23,24);1H
InChIKeyJEYCMODQZDFXOS-UHFFFAOYSA-N
XLogP4.28
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.79
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541512
1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
1-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541219
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
CID 110020562
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
2-[[N'-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111899792
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111766473

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111540121) is 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is I.O=[N+]([O-])c1ccc(CN/C(=N/Cc2cccc(Cl)c2)NCC2CCCO2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JEYCMODQZDFXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3.HI/c21-17-4-1-3-16(11-17)13-23-20(24-14-19-5-2-10-28-19)22-12-15-6-8-18(9-7-15)25(26)27;/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H2,22,23,24);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 530.79 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111540121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).