1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C20H33N5O — CID 111715729

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(CCO)CC(C)C
InChIInChI=1S/C20H33N5O/c1-5-21-20(22-13-16(10-11-26)12-15(2)3)23-14-19-24-17-8-6-7-9-18(17)25(19)4/h6-9,15-16,26H,5,10-14H2,1-4H3,(H2,21,22,23)
InChIKeyNRMGIVPVZZMUJX-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.67
Rot. Bonds9

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111715729) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111715729
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(CCO)CC(C)C
InChIInChI=1S/C20H33N5O/c1-5-21-20(22-13-16(10-11-26)12-15(2)3)23-14-19-24-17-8-6-7-9-18(17)25(19)4/h6-9,15-16,26H,5,10-14H2,1-4H3,(H2,21,22,23)
InChIKeyNRMGIVPVZZMUJX-UHFFFAOYSA-N
XLogP2.67
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715114
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674359
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326324
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111681970
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629253
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015759
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929027
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111715514
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111714508
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111715476

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111715729) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is NRMGIVPVZZMUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-5-21-20(22-13-16(10-11-26)12-15(2)3)23-14-19-24-17-8-6-7-9-18(17)25(19)4/h6-9,15-16,26H,5,10-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 359.52 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111715729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).