3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C22H38IN5O — CID 109383279

IUPAC3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCN(Cc2ccc(CN/C(=N/C)N(C)CC3CCOC3)cc2)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-26-10-12-27(13-11-26)17-20-7-5-19(6-8-20)15-24-22(23-2)25(3)16-21-9-14-28-18-21;/h5-8,21H,4,9-18H2,1-3H3,(H,23,24);1H
InChIKeyIMUMFIHRSUQRQL-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.49
Rot. Bonds7

About 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383279) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383279
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN1CCN(Cc2ccc(CN/C(=N/C)N(C)CC3CCOC3)cc2)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-26-10-12-27(13-11-26)17-20-7-5-19(6-8-20)15-24-22(23-2)25(3)16-21-9-14-28-18-21;/h5-8,21H,4,9-18H2,1-3H3,(H,23,24);1H
InChIKeyIMUMFIHRSUQRQL-UHFFFAOYSA-N
XLogP2.49
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.49
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

1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
1,2-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381464
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382419
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109381635
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 109381520
N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
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-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109384712
3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384636
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383279) is 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN1CCN(Cc2ccc(CN/C(=N/C)N(C)CC3CCOC3)cc2)CC1.I.
What is the InChIKey of 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is IMUMFIHRSUQRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-26-10-12-27(13-11-26)17-20-7-5-19(6-8-20)15-24-22(23-2)25(3)16-21-9-14-28-18-21;/h5-8,21H,4,9-18H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).