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

C24H28ClN5O — CID 111553663

IUPAC1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C24H28ClN5O/c1-17-8-9-20(25)12-22(17)30-11-10-18(15-30)13-27-24(26-2)28-14-21-16-31-23(29-21)19-6-4-3-5-7-19/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H2,26,27,28)
InChIKeyIBVZDAXYGSKHBU-UHFFFAOYSA-N
MW437.98 g/mol
LogP4.49
Rot. Bonds6

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

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553663) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553663
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C24H28ClN5O/c1-17-8-9-20(25)12-22(17)30-11-10-18(15-30)13-27-24(26-2)28-14-21-16-31-23(29-21)19-6-4-3-5-7-19/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H2,26,27,28)
InChIKeyIBVZDAXYGSKHBU-UHFFFAOYSA-N
XLogP4.49
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 54.49
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'}

Analyze 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111595468
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345695
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590311
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553707
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981239
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111553710
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111553429
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553910

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553663) is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCN(c2cc(Cl)ccc2C)C1.
What is the InChIKey of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is IBVZDAXYGSKHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-17-8-9-20(25)12-22(17)30-11-10-18(15-30)13-27-24(26-2)28-14-21-16-31-23(29-21)19-6-4-3-5-7-19/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 437.98 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).