1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C19H26N6O — CID 109432433

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H26N6O/c1-4-20-19(22-12-18-23-13(2)14(3)26-18)21-11-7-10-17-24-15-8-5-6-9-16(15)25-17/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,24,25)(H2,20,21,22)
InChIKeyAAKPJEZORZLRNP-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.86
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 109432433) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID109432433
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H26N6O/c1-4-20-19(22-12-18-23-13(2)14(3)26-18)21-11-7-10-17-24-15-8-5-6-9-16(15)25-17/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,24,25)(H2,20,21,22)
InChIKeyAAKPJEZORZLRNP-UHFFFAOYSA-N
XLogP2.86
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.86
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-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893676
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
CID 111853628
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708377
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1-[3-(benzenesulfonyl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432043
1-[3-(2,4-dichlorophenyl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111720456
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 109430474
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660508
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 109431055
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239771
1-[3-[benzyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429317
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 109432433) is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is AAKPJEZORZLRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-4-20-19(22-12-18-23-13(2)14(3)26-18)21-11-7-10-17-24-15-8-5-6-9-16(15)25-17/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,24,25)(H2,20,21,22).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 354.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109432433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).