2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C24H44IN5O — CID 111017072

IUPAC2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(OCCN(CC)CC)cc2)NCC)CC1.I
InChIInChI=1S/C24H43N5O.HI/c1-5-15-29-16-13-22(14-17-29)27-24(25-6-2)26-20-21-9-11-23(12-10-21)30-19-18-28(7-3)8-4;/h9-12,22H,5-8,13-20H2,1-4H3,(H2,25,26,27);1H
InChIKeyGOVUUEJHFCHQIR-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.95
Rot. Bonds12

About 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017072) has the molecular formula C24H44IN5O and a molecular weight of 545.55 g/mol. Its IUPAC name is 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017072
Molecular FormulaC24H44IN5O
Molecular Weight545.55 g/mol
Exact Mass545.26
IUPAC Name2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(OCCN(CC)CC)cc2)NCC)CC1.I
InChIInChI=1S/C24H43N5O.HI/c1-5-15-29-16-13-22(14-17-29)27-24(25-6-2)26-20-21-9-11-23(12-10-21)30-19-18-28(7-3)8-4;/h9-12,22H,5-8,13-20H2,1-4H3,(H2,25,26,27);1H
InChIKeyGOVUUEJHFCHQIR-UHFFFAOYSA-N
XLogP3.95
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187870
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018579
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317952
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111123871

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017072) is 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2ccc(OCCN(CC)CC)cc2)NCC)CC1.I.
What is the InChIKey of 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is GOVUUEJHFCHQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O.HI/c1-5-15-29-16-13-22(14-17-29)27-24(25-6-2)26-20-21-9-11-23(12-10-21)30-19-18-28(7-3)8-4;/h9-12,22H,5-8,13-20H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 545.55 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).