2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C19H31IN4O3 — CID 111147758

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCCN1CCCC1=O.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-20-19(21-11-7-13-23-12-6-10-17(23)24)22-14-15-8-5-9-16(25-2)18(15)26-3;/h5,8-9H,4,6-7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUVGAMZUPYCAIOL-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.39
Rot. Bonds9

About 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147758) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111147758
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCCN1CCCC1=O.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-20-19(21-11-7-13-23-12-6-10-17(23)24)22-14-15-8-5-9-16(25-2)18(15)26-3;/h5,8-9H,4,6-7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUVGAMZUPYCAIOL-UHFFFAOYSA-N
XLogP2.39
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111348280
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147838
2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835163
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111577072
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147718
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147219
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147719
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905918

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147758) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC)NCCCN1CCCC1=O.I.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UVGAMZUPYCAIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-4-20-19(21-11-7-13-23-12-6-10-17(23)24)22-14-15-8-5-9-16(25-2)18(15)26-3;/h5,8-9H,4,6-7,10-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).