2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine

C22H36N4O2 — CID 111241213

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H36N4O2/c1-5-23-22(24-15-18-11-13-26(16-18)19-7-8-19)25(2)12-10-17-6-9-20(27-3)21(14-17)28-4/h6,9,14,18-19H,5,7-8,10-13,15-16H2,1-4H3,(H,23,24)
InChIKeyVBWNDWYYNGXKGW-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.63
Rot. Bonds9

About 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine (PubChem CID 111241213) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine
PubChem CID111241213
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H36N4O2/c1-5-23-22(24-15-18-11-13-26(16-18)19-7-8-19)25(2)12-10-17-6-9-20(27-3)21(14-17)28-4/h6,9,14,18-19H,5,7-8,10-13,15-16H2,1-4H3,(H,23,24)
InChIKeyVBWNDWYYNGXKGW-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200942
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111240951
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
2-(3-cyclopentyloxypropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111240980
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111241987
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 111241578
N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111242022
4-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111241555
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
CID 111241001
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111272338

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine (CID 111241213) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine is CCN/C(=N\CC1CCN(C2CC2)C1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine?
The InChIKey is VBWNDWYYNGXKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-5-23-22(24-15-18-11-13-26(16-18)19-7-8-19)25(2)12-10-17-6-9-20(27-3)21(14-17)28-4/h6,9,14,18-19H,5,7-8,10-13,15-16H2,1-4H3,(H,23,24).
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine?
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine has a molecular weight of 388.56 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111241213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).