1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C22H31IN4O2 — CID 111189451

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H30N4O2.HI/c1-2-23-22(26-19-10-12-20(27)13-11-19)25-15-18-9-6-14-24-21(18)28-16-17-7-4-3-5-8-17;/h3-9,14,19-20,27H,2,10-13,15-16H2,1H3,(H2,23,25,26);1H
InChIKeyGGMPUFRFIQNSQU-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.64
Rot. Bonds7

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111189451) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111189451
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H30N4O2.HI/c1-2-23-22(26-19-10-12-20(27)13-11-19)25-15-18-9-6-14-24-21(18)28-16-17-7-4-3-5-8-17;/h3-9,14,19-20,27H,2,10-13,15-16H2,1H3,(H2,23,25,26);1H
InChIKeyGGMPUFRFIQNSQU-UHFFFAOYSA-N
XLogP3.64
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.64
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-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111189452
1-cyclopentyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110989697
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111189144
1-cyclopropyl-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 110987740
1-(1-benzylpiperidin-4-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110985417
1-cyclopropyl-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110988171
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167
1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928178
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111189451) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCc1ccccc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GGMPUFRFIQNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-2-23-22(26-19-10-12-20(27)13-11-19)25-15-18-9-6-14-24-21(18)28-16-17-7-4-3-5-8-17;/h3-9,14,19-20,27H,2,10-13,15-16H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.64, 7 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-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111189451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).