1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

C19H33IN4O — CID 111217242

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCN(C(C)C)C1CC1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-20-19(21-12-13-23(15(2)3)17-10-11-17)22-14-16-8-6-7-9-18(16)24-4;/h6-9,15,17H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyIMDLZWQAKOYRLM-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.24
Rot. Bonds9

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111217242) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111217242
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCN(C(C)C)C1CC1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-20-19(21-12-13-23(15(2)3)17-10-11-17)22-14-16-8-6-7-9-18(16)24-4;/h6-9,15,17H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyIMDLZWQAKOYRLM-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.24
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-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901956
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217524
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851248
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218193
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881642
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970487
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836298
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216534
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111989671

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111217242) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCN(C(C)C)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IMDLZWQAKOYRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-5-20-19(21-12-13-23(15(2)3)17-10-11-17)22-14-16-8-6-7-9-18(16)24-4;/h6-9,15,17H,5,10-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111217242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).