1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C19H34IN5O2 — CID 111643731

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C19H33N5O2.HI/c1-20-19(23-14-17-5-9-21-18(13-17)24(2)3)22-8-4-10-26-15-16-6-11-25-12-7-16;/h5,9,13,16H,4,6-8,10-12,14-15H2,1-3H3,(H2,20,22,23);1H
InChIKeyLIZIQVFDRWGCNR-UHFFFAOYSA-N
MW491.42 g/mol
LogP2.26
Rot. Bonds9

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643731) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111643731
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C19H33N5O2.HI/c1-20-19(23-14-17-5-9-21-18(13-17)24(2)3)22-8-4-10-26-15-16-6-11-25-12-7-16;/h5,9,13,16H,4,6-8,10-12,14-15H2,1-3H3,(H2,20,22,23);1H
InChIKeyLIZIQVFDRWGCNR-UHFFFAOYSA-N
XLogP2.26
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.26
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

1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111641888
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
1-(3-butoxypropyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111240208
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642430
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647152
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645250
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642030
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162104
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111642958

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643731) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCc1ccnc(N(C)C)c1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is LIZIQVFDRWGCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-20-19(23-14-17-5-9-21-18(13-17)24(2)3)22-8-4-10-26-15-16-6-11-25-12-7-16;/h5,9,13,16H,4,6-8,10-12,14-15H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).