2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C24H29N5O — CID 111393871

IUPAC2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C24H29N5O/c1-25-24(27-17-22-15-23(30-28-22)21-7-3-2-4-8-21)26-16-19-9-11-20(12-10-19)18-29-13-5-6-14-29/h2-4,7-12,15H,5-6,13-14,16-18H2,1H3,(H2,25,26,27)
InChIKeyQRLLNHOQJLUXKL-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.80
Rot. Bonds7

About 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111393871) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111393871
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C24H29N5O/c1-25-24(27-17-22-15-23(30-28-22)21-7-3-2-4-8-21)26-16-19-9-11-20(12-10-19)18-29-13-5-6-14-29/h2-4,7-12,15H,5-6,13-14,16-18H2,1H3,(H2,25,26,27)
InChIKeyQRLLNHOQJLUXKL-UHFFFAOYSA-N
XLogP3.80
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.80
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

2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965306
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394473
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111883063
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
2-methyl-1-(2-phenylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111343113
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111609864
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267725
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111357982
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111393871) is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCCC2)cc1)NCc1cc(-c2ccccc2)on1.
What is the InChIKey of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is QRLLNHOQJLUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-25-24(27-17-22-15-23(30-28-22)21-7-3-2-4-8-21)26-16-19-9-11-20(12-10-19)18-29-13-5-6-14-29/h2-4,7-12,15H,5-6,13-14,16-18H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 403.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111393871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).