1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide

C21H39IN4O — CID 110997720

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H38N4O.HI/c1-7-22-21(24-18(5)11-10-14-25(8-2)9-3)23-16-19-13-12-17(4)20(15-19)26-6;/h12-13,15,18H,7-11,14,16H2,1-6H3,(H2,22,23,24);1H
InChIKeyHKSROTOHRMUEEC-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.19
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110997720) has the molecular formula C21H39IN4O and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID110997720
Molecular FormulaC21H39IN4O
Molecular Weight490.47 g/mol
Exact Mass490.22
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H38N4O.HI/c1-7-22-21(24-18(5)11-10-14-25(8-2)9-3)23-16-19-13-12-17(4)20(15-19)26-6;/h12-13,15,18H,7-11,14,16H2,1-6H3,(H2,22,23,24);1H
InChIKeyHKSROTOHRMUEEC-UHFFFAOYSA-N
XLogP4.19
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.19
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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110998997
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
CID 111124101
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110997573
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111779751
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 110997823
1-[5-(diethylamino)pentan-2-yl]-2-[(2-ethoxy-4-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110997672
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide (CID 110997720) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(OC)c1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HKSROTOHRMUEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O.HI/c1-7-22-21(24-18(5)11-10-14-25(8-2)9-3)23-16-19-13-12-17(4)20(15-19)26-6;/h12-13,15,18H,7-11,14,16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 490.47 g/mol, XLogP of 4.19, 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-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110997720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).