1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C21H43IN4O — CID 111397779

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCCOC1CCCCC1.I
InChIInChI=1S/C21H42N4O.HI/c1-4-22-21(23-13-9-15-26-20-11-6-5-7-12-20)24-16-19-10-8-14-25(17-19)18(2)3;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyPGBPHPPEBLTMEW-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.02
Rot. Bonds9

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111397779) has the molecular formula C21H43IN4O and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111397779
Molecular FormulaC21H43IN4O
Molecular Weight494.51 g/mol
Exact Mass494.25
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCCOC1CCCCC1.I
InChIInChI=1S/C21H42N4O.HI/c1-4-22-21(23-13-9-15-26-20-11-6-5-7-12-20)24-16-19-10-8-14-25(17-19)18(2)3;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyPGBPHPPEBLTMEW-UHFFFAOYSA-N
XLogP4.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.02
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-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110977655
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111399642
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849352
1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909
N-[2-[[N-ethyl-N'-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927522
1-(2-cycloheptyloxyethyl)-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111575241
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111576319
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830404

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111397779) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C(C)C)C1)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PGBPHPPEBLTMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O.HI/c1-4-22-21(23-13-9-15-26-20-11-6-5-7-12-20)24-16-19-10-8-14-25(17-19)18(2)3;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 494.51 g/mol, XLogP of 4.02, 9 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-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111397779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).