1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C24H33IN4O2 — CID 111388969

IUPAC1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C24H32N4O2.HI/c1-4-25-24(26-14-13-20-16-18(2)7-12-22(20)30-3)27-17-19-8-10-21(11-9-19)28-15-5-6-23(28)29;/h7-12,16H,4-6,13-15,17H2,1-3H3,(H2,25,26,27);1H
InChIKeyFNZMDTFPUYEGTQ-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.05
Rot. Bonds8

About 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111388969) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111388969
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C24H32N4O2.HI/c1-4-25-24(26-14-13-20-16-18(2)7-12-22(20)30-3)27-17-19-8-10-21(11-9-19)28-15-5-6-23(28)29;/h7-12,16H,4-6,13-15,17H2,1-3H3,(H2,25,26,27);1H
InChIKeyFNZMDTFPUYEGTQ-UHFFFAOYSA-N
XLogP4.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413547
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111787575
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412709
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368238
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
N-ethyl-4-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111389672
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-ethyl-3-(5-methoxypentyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414255
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111880221
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111388969) is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1cc(C)ccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FNZMDTFPUYEGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-4-25-24(26-14-13-20-16-18(2)7-12-22(20)30-3)27-17-19-8-10-21(11-9-19)28-15-5-6-23(28)29;/h7-12,16H,4-6,13-15,17H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111388969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).