1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H35IN4O2 — CID 111190271

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-2-22-21(24-19-6-8-20(26)9-7-19)23-15-17-4-3-5-18(14-17)16-25-10-12-27-13-11-25;/h3-5,14,19-20,26H,2,6-13,15-16H2,1H3,(H2,22,23,24);1H
InChIKeyMJJSTBDSUKPOKV-UHFFFAOYSA-N
MW502.44 g/mol
LogP2.50
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111190271) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111190271
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-2-22-21(24-19-6-8-20(26)9-7-19)23-15-17-4-3-5-18(14-17)16-25-10-12-27-13-11-25;/h3-5,14,19-20,26H,2,6-13,15-16H2,1H3,(H2,22,23,24);1H
InChIKeyMJJSTBDSUKPOKV-UHFFFAOYSA-N
XLogP2.50
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.50
H-Bond Donors ≤ 53
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-cyclohexyl-3-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110957229
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111190100
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-cyclopropyl-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75535412
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316281
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111190271) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MJJSTBDSUKPOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-2-22-21(24-19-6-8-20(26)9-7-19)23-15-17-4-3-5-18(14-17)16-25-10-12-27-13-11-25;/h3-5,14,19-20,26H,2,6-13,15-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111190271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).