1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C22H30N4O2 — CID 111910835

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCc1cc(OC)ccc1OC)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H30N4O2/c1-23-22(24-13-11-17-15-20(27-2)9-10-21(17)28-3)25-18-12-14-26(16-18)19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyYDCBBMKOIYIOMC-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.69
Rot. Bonds7

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910835) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910835
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCc1cc(OC)ccc1OC)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H30N4O2/c1-23-22(24-13-11-17-15-20(27-2)9-10-21(17)28-3)25-18-12-14-26(16-18)19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyYDCBBMKOIYIOMC-UHFFFAOYSA-N
XLogP2.69
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909699
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909979
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405844
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111910502
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921828
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111924728
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910835) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCc1cc(OC)ccc1OC)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is YDCBBMKOIYIOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-23-22(24-13-11-17-15-20(27-2)9-10-21(17)28-3)25-18-12-14-26(16-18)19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).