1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

C22H33IN4O — CID 111969120

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCCCOC1CCCCC1.I
InChIInChI=1S/C22H32N4O.HI/c1-2-23-22(25-14-8-16-27-19-9-4-3-5-10-19)26-17-18-13-15-24-21-12-7-6-11-20(18)21;/h6-7,11-13,15,19H,2-5,8-10,14,16-17H2,1H3,(H2,23,25,26);1H
InChIKeyBXGSBNSLUUXDKR-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.65
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (PubChem CID 111969120) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
PubChem CID111969120
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCCCOC1CCCCC1.I
InChIInChI=1S/C22H32N4O.HI/c1-2-23-22(25-14-8-16-27-19-9-4-3-5-10-19)26-17-18-13-15-24-21-12-7-6-11-20(18)21;/h6-7,11-13,15,19H,2-5,8-10,14,16-17H2,1H3,(H2,23,25,26);1H
InChIKeyBXGSBNSLUUXDKR-UHFFFAOYSA-N
XLogP4.65
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111397900
1-ethyl-3-pentyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968322
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111397901
1-(5-cyclohexyloxypentyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111758979
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111969013
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111397395
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111398389
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111575304
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230993
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368355
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222
1-ethyl-3-(2-pyridin-2-ylethyl)-2-(quinolin-4-ylmethyl)guanidine
CID 111968487

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (CID 111969120) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc2ccccc12)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is BXGSBNSLUUXDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-2-23-22(25-14-8-16-27-19-9-4-3-5-10-19)26-17-18-13-15-24-21-12-7-6-11-20(18)21;/h6-7,11-13,15,19H,2-5,8-10,14,16-17H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111969120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).