2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C21H33IN6O — CID 111676187

IUPAC2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccnc(N3CCCC3)c2)on1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-17(5-2)19-13-18(28-26-19)15-25-21(22-3)24-14-16-8-9-23-20(12-16)27-10-6-7-11-27;/h8-9,12-13,17H,4-7,10-11,14-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyRIMCHWBXTOLECA-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.06
Rot. Bonds8

About 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111676187) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111676187
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC Name2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccnc(N3CCCC3)c2)on1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-17(5-2)19-13-18(28-26-19)15-25-21(22-3)24-14-16-8-9-23-20(12-16)27-10-6-7-11-27;/h8-9,12-13,17H,4-7,10-11,14-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyRIMCHWBXTOLECA-UHFFFAOYSA-N
XLogP4.06
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111986276
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111675745
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111586138
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676280
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111509996

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111676187) is 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCc2ccnc(N3CCCC3)c2)on1.I.
What is the InChIKey of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is RIMCHWBXTOLECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-4-17(5-2)19-13-18(28-26-19)15-25-21(22-3)24-14-16-8-9-23-20(12-16)27-10-6-7-11-27;/h8-9,12-13,17H,4-7,10-11,14-15H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111676187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).