1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide

C23H36IN5O — CID 110986697

IUPAC1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H35N5O.HI/c1-4-24-23(25-17-21(27(2)3)22-11-8-16-29-22)26-20-12-14-28(15-13-20)18-19-9-6-5-7-10-19;/h5-11,16,20-21H,4,12-15,17-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyOUWCPTDTMGTWNQ-UHFFFAOYSA-N
MW525.48 g/mol
LogP3.72
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 110986697) has the molecular formula C23H36IN5O and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID110986697
Molecular FormulaC23H36IN5O
Molecular Weight525.48 g/mol
Exact Mass525.20
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H35N5O.HI/c1-4-24-23(25-17-21(27(2)3)22-11-8-16-29-22)26-20-12-14-28(15-13-20)18-19-9-6-5-7-10-19;/h5-11,16,20-21H,4,12-15,17-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyOUWCPTDTMGTWNQ-UHFFFAOYSA-N
XLogP3.72
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 53.72
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-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110986695
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110986692
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111921872
1-cyclopentyl-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
CID 110989727
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134143
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992013
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111995106
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111994913

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 110986697) is 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N(C)C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OUWCPTDTMGTWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O.HI/c1-4-24-23(25-17-21(27(2)3)22-11-8-16-29-22)26-20-12-14-28(15-13-20)18-19-9-6-5-7-10-19;/h5-11,16,20-21H,4,12-15,17-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110986697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).