1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C24H38IN5O2 — CID 111870676

IUPAC1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cnn(C)c2)NCCCOC2CCCCC2)cc1.I
InChIInChI=1S/C24H37N5O2.HI/c1-19(2)31-23-12-10-21(11-13-23)28-24(26-16-20-17-27-29(3)18-20)25-14-7-15-30-22-8-5-4-6-9-22;/h10-13,17-19,22H,4-9,14-16H2,1-3H3,(H2,25,26,28);1H
InChIKeyWAJIDLUDENSWEO-UHFFFAOYSA-N
MW555.51 g/mol
LogP5.12
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111870676) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111870676
Molecular FormulaC24H38IN5O2
Molecular Weight555.51 g/mol
Exact Mass555.21
IUPAC Name1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cnn(C)c2)NCCCOC2CCCCC2)cc1.I
InChIInChI=1S/C24H37N5O2.HI/c1-19(2)31-23-12-10-21(11-13-23)28-24(26-16-20-17-27-29(3)18-20)25-14-7-15-30-22-8-5-4-6-9-22;/h10-13,17-19,22H,4-9,14-16H2,1-3H3,(H2,25,26,28);1H
InChIKeyWAJIDLUDENSWEO-UHFFFAOYSA-N
XLogP5.12
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
1-[2-(2-fluorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862758
1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872433
1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862031
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111576333
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111869061
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111872128
1-[3-(cyclopropylmethoxy)propyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111860263
2-(5-cyclohexyloxypentyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808490
4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide
CID 111871245
1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872086

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111870676) is 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(=N/Cc2cnn(C)c2)NCCCOC2CCCCC2)cc1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is WAJIDLUDENSWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-19(2)31-23-12-10-21(11-13-23)28-24(26-16-20-17-27-29(3)18-20)25-14-7-15-30-22-8-5-4-6-9-22;/h10-13,17-19,22H,4-9,14-16H2,1-3H3,(H2,25,26,28);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111870676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).