2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

C23H31N5O2 — CID 109462524

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C23H31N5O2/c1-3-24-23(26-18-9-6-10-19(17-18)30-16-8-15-29-2)25-14-7-13-22-27-20-11-4-5-12-21(20)28-22/h4-6,9-12,17H,3,7-8,13-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyLUGWCNCOBPNFTI-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.99
Rot. Bonds11

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109462524) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109462524
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C23H31N5O2/c1-3-24-23(26-18-9-6-10-19(17-18)30-16-8-15-29-2)25-14-7-13-22-27-20-11-4-5-12-21(20)28-22/h4-6,9-12,17H,3,7-8,13-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyLUGWCNCOBPNFTI-UHFFFAOYSA-N
XLogP3.99
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.99
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-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461161
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460967
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005717
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239771

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109462524) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\CCCc1nc2ccccc2[nH]1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is LUGWCNCOBPNFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-3-24-23(26-18-9-6-10-19(17-18)30-16-8-15-29-2)25-14-7-13-22-27-20-11-4-5-12-21(20)28-22/h4-6,9-12,17H,3,7-8,13-16H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 409.53 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109462524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).