1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C23H36IN5O — CID 111354525

IUPAC1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCCc1ccco1.I
InChIInChI=1S/C23H35N5O.HI/c1-3-24-23(25-12-11-22-10-7-17-29-22)26-18-20-8-5-6-9-21(20)19-28-15-13-27(4-2)14-16-28;/h5-10,17H,3-4,11-16,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyPDTWSHUTLOGPEW-UHFFFAOYSA-N
MW525.48 g/mol
LogP3.33
Rot. Bonds9

About 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111354525) has the molecular formula C23H36IN5O and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111354525
Molecular FormulaC23H36IN5O
Molecular Weight525.48 g/mol
Exact Mass525.20
IUPAC Name1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCCc1ccco1.I
InChIInChI=1S/C23H35N5O.HI/c1-3-24-23(25-12-11-22-10-7-17-29-22)26-18-20-8-5-6-9-21(20)19-28-15-13-27(4-2)14-16-28;/h5-10,17H,3-4,11-16,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyPDTWSHUTLOGPEW-UHFFFAOYSA-N
XLogP3.33
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 53.33
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-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111777386
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111751550
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111354499
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111353541
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 110937454
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111766652
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355844
1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110964500
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354630
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126386
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111577649

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111354525) is 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCCc1ccco1.I.
What is the InChIKey of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PDTWSHUTLOGPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O.HI/c1-3-24-23(25-12-11-22-10-7-17-29-22)26-18-20-8-5-6-9-21(20)19-28-15-13-27(4-2)14-16-28;/h5-10,17H,3-4,11-16,18-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111354525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).