2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C22H39IN4O — CID 111318069

IUPAC2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCCOc1cccc(C/N=C(\NCC)NC2CCN(C(C)C)CC2)c1.I
InChIInChI=1S/C22H38N4O.HI/c1-5-7-15-27-21-10-8-9-19(16-21)17-24-22(23-6-2)25-20-11-13-26(14-12-20)18(3)4;/h8-10,16,18,20H,5-7,11-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyUDDJXUUBFSOPEQ-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.41
Rot. Bonds9

About 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318069) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318069
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCCOc1cccc(C/N=C(\NCC)NC2CCN(C(C)C)CC2)c1.I
InChIInChI=1S/C22H38N4O.HI/c1-5-7-15-27-21-10-8-9-19(16-21)17-24-22(23-6-2)25-20-11-13-26(14-12-20)18(3)4;/h8-10,16,18,20H,5-7,11-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyUDDJXUUBFSOPEQ-UHFFFAOYSA-N
XLogP4.41
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.41
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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318929
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317952
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317520
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318619
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-cyclopropyl-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75535412
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319044

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318069) is 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCCCOc1cccc(C/N=C(\NCC)NC2CCN(C(C)C)CC2)c1.I.
What is the InChIKey of 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is UDDJXUUBFSOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-5-7-15-27-21-10-8-9-19(16-21)17-24-22(23-6-2)25-20-11-13-26(14-12-20)18(3)4;/h8-10,16,18,20H,5-7,11-15,17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).