1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C21H32IN5O — CID 109430824

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C21H31N5O.HI/c1-15-7-9-18(10-8-15)19(26-11-5-6-12-26)13-23-21(22-4)24-14-20-25-16(2)17(3)27-20;/h7-10,19H,5-6,11-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyNVUDCZMHDKECHP-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.72
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 109430824) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID109430824
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C21H31N5O.HI/c1-15-7-9-18(10-8-15)19(26-11-5-6-12-26)13-23-21(22-4)24-14-20-25-16(2)17(3)27-20;/h7-10,19H,5-6,11-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyNVUDCZMHDKECHP-UHFFFAOYSA-N
XLogP3.72
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428530
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109432193
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 109430696
2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014094
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432263
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394036
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872888
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 109432202
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 109429581
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111009010
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952138

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 109430824) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCC(c1ccc(C)cc1)N1CCCC1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is NVUDCZMHDKECHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-15-7-9-18(10-8-15)19(26-11-5-6-12-26)13-23-21(22-4)24-14-20-25-16(2)17(3)27-20;/h7-10,19H,5-6,11-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 109430824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).