1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide

C20H35F2IN4O — CID 111287830

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(C)C(C)C)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C20H34F2N4O.HI/c1-6-23-20(24-13-7-8-14-25(4)16(2)3)26(5)15-17-9-11-18(12-10-17)27-19(21)22;/h9-12,16,19H,6-8,13-15H2,1-5H3,(H,23,24);1H
InChIKeyGYJIHNQAWVNOFQ-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.42
Rot. Bonds11

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (PubChem CID 111287830) has the molecular formula C20H35F2IN4O and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
PubChem CID111287830
Molecular FormulaC20H35F2IN4O
Molecular Weight512.43 g/mol
Exact Mass512.18
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(C)C(C)C)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C20H34F2N4O.HI/c1-6-23-20(24-13-7-8-14-25(4)16(2)3)26(5)15-17-9-11-18(12-10-17)27-19(21)22;/h9-12,16,19H,6-8,13-15H2,1-5H3,(H,23,24);1H
InChIKeyGYJIHNQAWVNOFQ-UHFFFAOYSA-N
XLogP4.42
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111288235
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111288320
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111287650
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111288057
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111288093
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111288751
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (CID 111287830) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is CCN/C(=N\CCCCN(C)C(C)C)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The InChIKey is GYJIHNQAWVNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N4O.HI/c1-6-23-20(24-13-7-8-14-25(4)16(2)3)26(5)15-17-9-11-18(12-10-17)27-19(21)22;/h9-12,16,19H,6-8,13-15H2,1-5H3,(H,23,24);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide has a molecular weight of 512.43 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111287830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).