2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C19H30IN5O2 — CID 111587178

IUPAC2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C19H29N5O2.HI/c1-14(2)17-12-16(26-23-17)13-22-19(20-4)21-10-5-6-11-24-15(3)8-7-9-18(24)25;/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyJOZGWANSEFPGKC-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.03
Rot. Bonds8

About 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111587178) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111587178
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C19H29N5O2.HI/c1-14(2)17-12-16(26-23-17)13-22-19(20-4)21-10-5-6-11-24-15(3)8-7-9-18(24)25;/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyJOZGWANSEFPGKC-UHFFFAOYSA-N
XLogP3.03
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111233133
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525147
methyl 7-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111585791
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111584399
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111174557
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111251332
1-(5-methoxypentyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586323
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide
CID 111584400
1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966123

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111587178) is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)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-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCCn1c(C)cccc1=O)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is JOZGWANSEFPGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-14(2)17-12-16(26-23-17)13-22-19(20-4)21-10-5-6-11-24-15(3)8-7-9-18(24)25;/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111587178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).