1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide

C20H33IN4O — CID 111260552

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCC1(c2ccccc2OC)CC1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-24-13-7-8-16(24)14-22-19(21-2)23-15-20(11-12-20)17-9-5-6-10-18(17)25-3;/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFRTMFDOQHLVMEY-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.99
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111260552) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111260552
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCC1(c2ccccc2OC)CC1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-24-13-7-8-16(24)14-22-19(21-2)23-15-20(11-12-20)17-9-5-6-10-18(17)25-3;/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFRTMFDOQHLVMEY-UHFFFAOYSA-N
XLogP2.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.99
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111263003
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111261853
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111262817
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111261058
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111829789
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111649827
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111763078

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (CID 111260552) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCC1(c2ccccc2OC)CC1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FRTMFDOQHLVMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-24-13-7-8-16(24)14-22-19(21-2)23-15-20(11-12-20)17-9-5-6-10-18(17)25-3;/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111260552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).