1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C22H39IN4O — CID 111779770

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C22H38N4O.HI/c1-6-17-27-21-15-11-10-14-20(21)18-24-22(23-7-2)25-19(5)13-12-16-26(8-3)9-4;/h6,10-11,14-15,19H,1,7-9,12-13,16-18H2,2-5H3,(H2,23,24,25);1H
InChIKeyPAJLXRFKEWUXSU-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.43
Rot. Bonds13

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111779770) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111779770
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C22H38N4O.HI/c1-6-17-27-21-15-11-10-14-20(21)18-24-22(23-7-2)25-19(5)13-12-16-26(8-3)9-4;/h6,10-11,14-15,19H,1,7-9,12-13,16-18H2,2-5H3,(H2,23,24,25);1H
InChIKeyPAJLXRFKEWUXSU-UHFFFAOYSA-N
XLogP4.43
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556981
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110999102
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(quinolin-4-ylmethyl)guanidine
CID 111968201
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555618
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 110997823
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125222
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982824
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110998329
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111779770) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PAJLXRFKEWUXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-6-17-27-21-15-11-10-14-20(21)18-24-22(23-7-2)25-19(5)13-12-16-26(8-3)9-4;/h6,10-11,14-15,19H,1,7-9,12-13,16-18H2,2-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111779770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).