1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

C22H32ClN5O — CID 111595468

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C22H32ClN5O/c1-15-6-7-17(23)10-18(15)28-9-8-16(14-28)11-26-21(24-5)27-13-20-25-12-19(29-20)22(2,3)4/h6-7,10,12,16H,8-9,11,13-14H2,1-5H3,(H2,24,26,27)
InChIKeySYPWEXUYOBFAON-UHFFFAOYSA-N
MW417.99 g/mol
LogP4.13
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (PubChem CID 111595468) has the molecular formula C22H32ClN5O and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
PubChem CID111595468
Molecular FormulaC22H32ClN5O
Molecular Weight417.99 g/mol
Exact Mass417.23
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C22H32ClN5O/c1-15-6-7-17(23)10-18(15)28-9-8-16(14-28)11-26-21(24-5)27-13-20-25-12-19(29-20)22(2,3)4/h6-7,10,12,16H,8-9,11,13-14H2,1-5H3,(H2,24,26,27)
InChIKeySYPWEXUYOBFAON-UHFFFAOYSA-N
XLogP4.13
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.13
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-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345695
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553663
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237042
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207299
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111991405
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111595241
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111592942
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111593912

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (CID 111595468) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCC1CCN(c2cc(Cl)ccc2C)C1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The InChIKey is SYPWEXUYOBFAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O/c1-15-6-7-17(23)10-18(15)28-9-8-16(14-28)11-26-21(24-5)27-13-20-25-12-19(29-20)22(2,3)4/h6-7,10,12,16H,8-9,11,13-14H2,1-5H3,(H2,24,26,27).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine has a molecular weight of 417.99 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111595468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).