2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C19H36IN5O — CID 111585704

IUPAC2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C19H35N5O.HI/c1-15(2)18-13-17(25-23-18)14-22-19(20-4)21-10-6-8-12-24-11-7-5-9-16(24)3;/h13,15-16H,5-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUVVFPSCIVCYMIH-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.74
Rot. Bonds8

About 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111585704) has the molecular formula C19H36IN5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111585704
Molecular FormulaC19H36IN5O
Molecular Weight477.44 g/mol
Exact Mass477.20
IUPAC Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C19H35N5O.HI/c1-15(2)18-13-17(25-23-18)14-22-19(20-4)21-10-6-8-12-24-11-7-5-9-16(24)3;/h13,15-16H,5-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUVVFPSCIVCYMIH-UHFFFAOYSA-N
XLogP3.74
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524187
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111602292
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585872
5-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908605
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111593951
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585873
methyl 7-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111585791
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111587246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111585704) is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCCN1CCCCC1C)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is UVVFPSCIVCYMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O.HI/c1-15(2)18-13-17(25-23-18)14-22-19(20-4)21-10-6-8-12-24-11-7-5-9-16(24)3;/h13,15-16H,5-12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 477.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111585704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).