1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C21H35IN6O — CID 111954798

IUPAC1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(c1cccc(OC)c1)N(CC)CC.I
InChIInChI=1S/C21H34N6O.HI/c1-6-22-21(23-15-18-12-13-25-26(18)4)24-16-20(27(7-2)8-3)17-10-9-11-19(14-17)28-5;/h9-14,20H,6-8,15-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyUMPNXTOJYCFMOB-UHFFFAOYSA-N
MW514.46 g/mol
LogP3.18
Rot. Bonds10

About 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954798) has the molecular formula C21H35IN6O and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954798
Molecular FormulaC21H35IN6O
Molecular Weight514.46 g/mol
Exact Mass514.19
IUPAC Name1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(c1cccc(OC)c1)N(CC)CC.I
InChIInChI=1S/C21H34N6O.HI/c1-6-22-21(23-15-18-12-13-25-26(18)4)24-16-20(27(7-2)8-3)17-10-9-11-19(14-17)28-5;/h9-14,20H,6-8,15-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyUMPNXTOJYCFMOB-UHFFFAOYSA-N
XLogP3.18
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951826
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955531
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956237
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955159
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111659327
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929250
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111685944
N-tert-butyl-2-[[[[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382591
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954911
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954798) is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCC(c1cccc(OC)c1)N(CC)CC.I.
What is the InChIKey of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UMPNXTOJYCFMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O.HI/c1-6-22-21(23-15-18-12-13-25-26(18)4)24-16-20(27(7-2)8-3)17-10-9-11-19(14-17)28-5;/h9-14,20H,6-8,15-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.46 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).