1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

C22H30N4O2 — CID 111249095

IUPAC1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCC1CCN(c2ccccc2OC)C1
InChIInChI=1S/C22H30N4O2/c1-23-22(24-14-17-7-6-8-19(13-17)27-2)25-15-18-11-12-26(16-18)20-9-4-5-10-21(20)28-3/h4-10,13,18H,11-12,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyFLLQFBGSEIIHRW-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.90
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (PubChem CID 111249095) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
PubChem CID111249095
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCC1CCN(c2ccccc2OC)C1
InChIInChI=1S/C22H30N4O2/c1-23-22(24-14-17-7-6-8-19(13-17)27-2)25-15-18-11-12-26(16-18)20-9-4-5-10-21(20)28-3/h4-10,13,18H,11-12,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyFLLQFBGSEIIHRW-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420847
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111938533
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250385
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111577605
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411658
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948607
1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111340182
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111681483

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (CID 111249095) is 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is C/N=C(\NCc1cccc(OC)c1)NCC1CCN(c2ccccc2OC)C1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The InChIKey is FLLQFBGSEIIHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-23-22(24-14-17-7-6-8-19(13-17)27-2)25-15-18-11-12-26(16-18)20-9-4-5-10-21(20)28-3/h4-10,13,18H,11-12,14-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine has a molecular weight of 382.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111249095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).