1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine

C18H32N4O — CID 111967877

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCOC1CCCCC1
InChIInChI=1S/C18H32N4O/c1-3-19-18(21-14-16-10-12-22(2)15-16)20-11-7-13-23-17-8-5-4-6-9-17/h10,12,15,17H,3-9,11,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyJPXBMPCUBSMGLS-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.82
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111967877) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111967877
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCOC1CCCCC1
InChIInChI=1S/C18H32N4O/c1-3-19-18(21-14-16-10-12-22(2)15-16)20-11-7-13-23-17-8-5-4-6-9-17/h10,12,15,17H,3-9,11,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyJPXBMPCUBSMGLS-UHFFFAOYSA-N
XLogP2.82
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.82
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'}

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Related Compounds

1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230993
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967938
1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111966941
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111397242
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111576333
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111398284
1-(3-cyclopentyloxypropyl)-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014655
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368355
N-[5-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111397827
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111397500

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111967877) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(C)c1)NCCCOC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is JPXBMPCUBSMGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-3-19-18(21-14-16-10-12-22(2)15-16)20-11-7-13-23-17-8-5-4-6-9-17/h10,12,15,17H,3-9,11,13-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 320.48 g/mol, XLogP of 2.82, 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-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111967877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).