1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

C17H29IN4O2 — CID 109384712

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC(C)C)nc1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(2)23-16-6-5-14(9-19-16)10-20-17(18-3)21(4)11-15-7-8-22-12-15;/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,18,20);1H
InChIKeyOLPWCJMHANWZLB-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.53
Rot. Bonds6

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109384712) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109384712
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC(C)C)nc1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(2)23-16-6-5-14(9-19-16)10-20-17(18-3)21(4)11-15-7-8-22-12-15;/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,18,20);1H
InChIKeyOLPWCJMHANWZLB-UHFFFAOYSA-N
XLogP2.53
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381651
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381704
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383279
3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384636
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382855

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 109384712) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC(C)C)nc1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is OLPWCJMHANWZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-13(2)23-16-6-5-14(9-19-16)10-20-17(18-3)21(4)11-15-7-8-22-12-15;/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,18,20);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109384712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).