1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

C20H32N4O2 — CID 111835665

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C20H32N4O2/c1-21-19(22-15-17-5-7-18(25-2)8-6-17)23-16-20(9-13-26-14-10-20)24-11-3-4-12-24/h5-8H,3-4,9-16H2,1-2H3,(H2,21,22,23)
InChIKeyYYVQPONUEGHRJV-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.01
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (PubChem CID 111835665) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
PubChem CID111835665
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C20H32N4O2/c1-21-19(22-15-17-5-7-18(25-2)8-6-17)23-16-20(9-13-26-14-10-20)24-11-3-4-12-24/h5-8H,3-4,9-16H2,1-2H3,(H2,21,22,23)
InChIKeyYYVQPONUEGHRJV-UHFFFAOYSA-N
XLogP2.01
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.01
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-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111184041
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111837638
1-(4-methoxyphenyl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]methanamine
CID 119129277
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111839301
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521
2-methyl-1-propyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836461
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497487
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169
2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111548537
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (CID 111835665) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is C/N=C(\NCc1ccc(OC)cc1)NCC1(N2CCCC2)CCOCC1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The InChIKey is YYVQPONUEGHRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-21-19(22-15-17-5-7-18(25-2)8-6-17)23-16-20(9-13-26-14-10-20)24-11-3-4-12-24/h5-8H,3-4,9-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111835665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).