2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

C22H40IN5O — CID 109477511

IUPAC2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C22H39N5O.HI/c1-4-23-21(26-18-22(14-15-28)12-8-7-9-13-22)25-17-19-10-11-20(24-16-19)27(5-2)6-3;/h10-11,16,28H,4-9,12-15,17-18H2,1-3H3,(H2,23,25,26);1H
InChIKeySQAHLTPIAQSXJF-UHFFFAOYSA-N
MW517.50 g/mol
LogP3.93
Rot. Bonds10

About 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 109477511) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID109477511
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C22H39N5O.HI/c1-4-23-21(26-18-22(14-15-28)12-8-7-9-13-22)25-17-19-10-11-20(24-16-19)27(5-2)6-3;/h10-11,16,28H,4-9,12-15,17-18H2,1-3H3,(H2,23,25,26);1H
InChIKeySQAHLTPIAQSXJF-UHFFFAOYSA-N
XLogP3.93
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 53.93
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-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 109477041
1-[[[N'-[[6-(diethylamino)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572063
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109478104
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-propylguanidine
CID 111228303
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476525
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109477037
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109478253
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111233257
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967537

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 109477511) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is SQAHLTPIAQSXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-4-23-21(26-18-22(14-15-28)12-8-7-9-13-22)25-17-19-10-11-20(24-16-19)27(5-2)6-3;/h10-11,16,28H,4-9,12-15,17-18H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109477511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).