1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C21H36IN5O — CID 111415088

IUPAC1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCN1CCCCC1.I
InChIInChI=1S/C21H35N5O.HI/c1-2-22-21(23-10-13-25-11-4-3-5-12-25)24-18-19-6-8-20(9-7-19)26-14-16-27-17-15-26;/h6-9H,2-5,10-18H2,1H3,(H2,22,23,24);1H
InChIKeyCVUBECGTYKWCBH-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.68
Rot. Bonds7

About 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415088) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415088
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCN1CCCCC1.I
InChIInChI=1S/C21H35N5O.HI/c1-2-22-21(23-10-13-25-11-4-3-5-12-25)24-18-19-6-8-20(9-7-19)26-14-16-27-17-15-26;/h6-9H,2-5,10-18H2,1H3,(H2,22,23,24);1H
InChIKeyCVUBECGTYKWCBH-UHFFFAOYSA-N
XLogP2.68
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
1-ethyl-3-(2-methoxyethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110940548
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111320725
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111188250
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416938
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111188291

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415088) is 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCN1CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is CVUBECGTYKWCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-2-22-21(23-10-13-25-11-4-3-5-12-25)24-18-19-6-8-20(9-7-19)26-14-16-27-17-15-26;/h6-9H,2-5,10-18H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).