2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C23H31IN4O2 — CID 111773275

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-24-23(26-17-19-10-11-21(28-2)22(15-19)29-3)25-16-18-8-7-9-20(14-18)27-12-5-6-13-27;/h5-11,14-15H,4,12-13,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyPSTKJQCVDMHWMZ-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.95
Rot. Bonds8

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111773275) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111773275
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-24-23(26-17-19-10-11-21(28-2)22(15-19)29-3)25-16-18-8-7-9-20(14-18)27-12-5-6-13-27;/h5-11,14-15H,4,12-13,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyPSTKJQCVDMHWMZ-UHFFFAOYSA-N
XLogP3.95
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.95
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111774144
1-benzyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111770589
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774029
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111773769
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775351
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-pentylguanidine
CID 111772088
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111773275) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is PSTKJQCVDMHWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-4-24-23(26-17-19-10-11-21(28-2)22(15-19)29-3)25-16-18-8-7-9-20(14-18)27-12-5-6-13-27;/h5-11,14-15H,4,12-13,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111773275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).