1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C20H37IN4O — CID 111881676

IUPAC1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCCCN(CC)CC.I
InChIInChI=1S/C20H36N4O.HI/c1-5-21-20(22-15-11-12-16-24(6-2)7-3)23-17-18-13-9-10-14-19(18)25-8-4;/h9-10,13-14H,5-8,11-12,15-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyMQEWXJPYXYKYPZ-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.88
Rot. Bonds12

About 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111881676) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111881676
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCCCN(CC)CC.I
InChIInChI=1S/C20H36N4O.HI/c1-5-21-20(22-15-11-12-16-24(6-2)7-3)23-17-18-13-9-10-14-19(18)25-8-4;/h9-10,13-14H,5-8,11-12,15-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyMQEWXJPYXYKYPZ-UHFFFAOYSA-N
XLogP3.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(diethylamino)butyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556981
1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111866136
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635946
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881642
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266619
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111130521
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111881657

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111881676) is 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCCCN(CC)CC.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MQEWXJPYXYKYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-5-21-20(22-15-11-12-16-24(6-2)7-3)23-17-18-13-9-10-14-19(18)25-8-4;/h9-10,13-14H,5-8,11-12,15-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111881676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).