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

C22H41IN4O — CID 111690621

IUPAC1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCCN(C)C(C)C.I
InChIInChI=1S/C22H40N4O.HI/c1-8-23-21(24-15-11-12-16-26(7)18(2)3)25-17-19-13-9-10-14-20(19)27-22(4,5)6;/h9-10,13-14,18H,8,11-12,15-17H2,1-7H3,(H2,23,24,25);1H
InChIKeyCEJOXXCQDPBDIP-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.66
Rot. Bonds10

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

1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111690621) has the molecular formula C22H41IN4O and a molecular weight of 504.50 g/mol. Its IUPAC name is 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
PubChem CID111690621
Molecular FormulaC22H41IN4O
Molecular Weight504.50 g/mol
Exact Mass504.23
IUPAC Name1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCCN(C)C(C)C.I
InChIInChI=1S/C22H40N4O.HI/c1-8-23-21(24-15-11-12-16-26(7)18(2)3)25-17-19-13-9-10-14-20(19)27-22(4,5)6;/h9-10,13-14,18H,8,11-12,15-17H2,1-7H3,(H2,23,24,25);1H
InChIKeyCEJOXXCQDPBDIP-UHFFFAOYSA-N
XLogP4.66
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.66
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-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848501
1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690318
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111690518
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111130521
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217524
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109419600
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (CID 111690621) is 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCCN(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CEJOXXCQDPBDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O.HI/c1-8-23-21(24-15-11-12-16-26(7)18(2)3)25-17-19-13-9-10-14-20(19)27-22(4,5)6;/h9-10,13-14,18H,8,11-12,15-17H2,1-7H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 504.50 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).