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

C21H36IN5O — CID 111004404

IUPAC1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1cccnc1.I
InChIInChI=1S/C21H35N5O.HI/c1-2-23-20(24-12-8-19-7-6-11-22-17-19)25-18-21(9-4-3-5-10-21)26-13-15-27-16-14-26;/h6-7,11,17H,2-5,8-10,12-16,18H2,1H3,(H2,23,24,25);1H
InChIKeyBGJLZGKUDUQCTI-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.83
Rot. Bonds7

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

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111004404) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID111004404
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1cccnc1.I
InChIInChI=1S/C21H35N5O.HI/c1-2-23-20(24-12-8-19-7-6-11-22-17-19)25-18-21(9-4-3-5-10-21)26-13-15-27-16-14-26;/h6-7,11,17H,2-5,8-10,12-16,18H2,1H3,(H2,23,24,25);1H
InChIKeyBGJLZGKUDUQCTI-UHFFFAOYSA-N
XLogP2.83
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.83
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

N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111003201
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791265
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111791266
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111003775
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759805
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111759798
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759817
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111003637
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111004404) is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCc1cccnc1.I.
What is the InChIKey of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is BGJLZGKUDUQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-2-23-20(24-12-8-19-7-6-11-22-17-19)25-18-21(9-4-3-5-10-21)26-13-15-27-16-14-26;/h6-7,11,17H,2-5,8-10,12-16,18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111004404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).