1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C19H33IN4O2 — CID 111390870

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCCCOCC1CC1.I
InChIInChI=1S/C19H32N4O2.HI/c1-16-7-5-8-18(24)23(16)13-4-3-11-21-19(20-2)22-12-6-14-25-15-17-9-10-17;/h5,7-8,17H,3-4,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyPJVVBROYQHZJJA-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.54
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111390870) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111390870
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCCCOCC1CC1.I
InChIInChI=1S/C19H32N4O2.HI/c1-16-7-5-8-18(24)23(16)13-4-3-11-21-19(20-2)22-12-6-14-25-15-17-9-10-17;/h5,7-8,17H,3-4,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyPJVVBROYQHZJJA-UHFFFAOYSA-N
XLogP2.54
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.54
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

1-(cyclopropylmethyl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111870068
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111391148
1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966123
2-methyl-1-(2-methylcyclopropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111963391
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111174557
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525147
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111251332
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018753
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111233133
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111371817
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109469736
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111390870) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCn1c(C)cccc1=O)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is PJVVBROYQHZJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-16-7-5-8-18(24)23(16)13-4-3-11-21-19(20-2)22-12-6-14-25-15-17-9-10-17;/h5,7-8,17H,3-4,6,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111390870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).