1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C18H29N5O — CID 111352166

IUPAC1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CO)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C18H29N5O/c1-4-19-18(21-12-14(2)13-24)20-10-7-11-23-15(3)22-16-8-5-6-9-17(16)23/h5-6,8-9,14,24H,4,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyDMGMHDHDUHLIJS-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.92
Rot. Bonds8

About 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111352166) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111352166
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CO)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C18H29N5O/c1-4-19-18(21-12-14(2)13-24)20-10-7-11-23-15(3)22-16-8-5-6-9-17(16)23/h5-6,8-9,14,24H,4,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyDMGMHDHDUHLIJS-UHFFFAOYSA-N
XLogP1.92
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352165
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111713140
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352386
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352785
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111279492
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111714508
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351714
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353098
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 109416929

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111352166) is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CC(C)CO)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is DMGMHDHDUHLIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-4-19-18(21-12-14(2)13-24)20-10-7-11-23-15(3)22-16-8-5-6-9-17(16)23/h5-6,8-9,14,24H,4,7,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 331.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111352166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).