2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine

C22H30N4O — CID 111092718

IUPAC2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCOc1cccc(N2CCC(C/N=C(\N)Nc3cccc(C(C)C)c3)C2)c1
InChIInChI=1S/C22H30N4O/c1-16(2)18-6-4-7-19(12-18)25-22(23)24-14-17-10-11-26(15-17)20-8-5-9-21(13-20)27-3/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H3,23,24,25)
InChIKeyAGLCQIRVIQXFAO-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.07
Rot. Bonds6

About 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111092718) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111092718
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCOc1cccc(N2CCC(C/N=C(\N)Nc3cccc(C(C)C)c3)C2)c1
InChIInChI=1S/C22H30N4O/c1-16(2)18-6-4-7-19(12-18)25-22(23)24-14-17-10-11-26(15-17)20-8-5-9-21(13-20)27-3/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H3,23,24,25)
InChIKeyAGLCQIRVIQXFAO-UHFFFAOYSA-N
XLogP4.07
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.07
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'}

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Related Compounds

2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111092749
1-(3-propan-2-ylphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086361
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721600
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086827
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111803089
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
CID 111084695

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111092718) is 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine is COc1cccc(N2CCC(C/N=C(\N)Nc3cccc(C(C)C)c3)C2)c1.
What is the InChIKey of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is AGLCQIRVIQXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-16(2)18-6-4-7-19(12-18)25-22(23)24-14-17-10-11-26(15-17)20-8-5-9-21(13-20)27-3/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H3,23,24,25).
What are the key properties of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 366.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111092718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).