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

C24H43IN4O — CID 111000076

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H42N4O.HI/c1-5-25-24(27-20(4)13-11-17-28(6-2)7-3)26-19-22-16-12-18-29-23(22)21-14-9-8-10-15-21;/h8-10,14-15,20,22-23H,5-7,11-13,16-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyOPHHVPZMPWRWEO-UHFFFAOYSA-N
MW530.54 g/mol
LogP4.84
Rot. Bonds11

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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111000076) has the molecular formula C24H43IN4O and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111000076
Molecular FormulaC24H43IN4O
Molecular Weight530.54 g/mol
Exact Mass530.25
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H42N4O.HI/c1-5-25-24(27-20(4)13-11-17-28(6-2)7-3)26-19-22-16-12-18-29-23(22)21-14-9-8-10-15-21;/h8-10,14-15,20,22-23H,5-7,11-13,16-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyOPHHVPZMPWRWEO-UHFFFAOYSA-N
XLogP4.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 54.84
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'}

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Related Compounds

1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110999298
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110998766
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111651998
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110999694
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111779798

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111000076) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccccc1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OPHHVPZMPWRWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O.HI/c1-5-25-24(27-20(4)13-11-17-28(6-2)7-3)26-19-22-16-12-18-29-23(22)21-14-9-8-10-15-21;/h8-10,14-15,20,22-23H,5-7,11-13,16-19H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 530.54 g/mol, XLogP of 4.84, 11 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-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111000076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).