3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

C34H46ClN3O2 — CID 58967354

IUPAC3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCCCCCN1c2cc(OCCCN(CC)CC)ccc2NC1c1ccc(OCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H46ClN3O2/c1-4-7-8-9-23-38-33-26-31(39-24-10-22-37(5-2)6-3)19-20-32(33)36-34(38)28-13-17-30(18-14-28)40-25-21-27-11-15-29(35)16-12-27/h11-20,26,34,36H,4-10,21-25H2,1-3H3
InChIKeyQUNPAOAHQSXPRL-UHFFFAOYSA-N
MW564.21 g/mol
LogP8.58
Rot. Bonds17

About 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (PubChem CID 58967354) has the molecular formula C34H46ClN3O2 and a molecular weight of 564.21 g/mol. Its IUPAC name is 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
PubChem CID58967354
Molecular FormulaC34H46ClN3O2
Molecular Weight564.21 g/mol
Exact Mass563.33
IUPAC Name3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCCCCCN1c2cc(OCCCN(CC)CC)ccc2NC1c1ccc(OCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H46ClN3O2/c1-4-7-8-9-23-38-33-26-31(39-24-10-22-37(5-2)6-3)19-20-32(33)36-34(38)28-13-17-30(18-14-28)40-25-21-27-11-15-29(35)16-12-27/h11-20,26,34,36H,4-10,21-25H2,1-3H3
InChIKeyQUNPAOAHQSXPRL-UHFFFAOYSA-N
XLogP8.58
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.21
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (CID 58967354) is 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is CCCCCCN1c2cc(OCCCN(CC)CC)ccc2NC1c1ccc(OCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The InChIKey is QUNPAOAHQSXPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN3O2/c1-4-7-8-9-23-38-33-26-31(39-24-10-22-37(5-2)6-3)19-20-32(33)36-34(38)28-13-17-30(18-14-28)40-25-21-27-11-15-29(35)16-12-27/h11-20,26,34,36H,4-10,21-25H2,1-3H3.
What are the key properties of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine has a molecular weight of 564.21 g/mol, XLogP of 8.58, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-3-hexyl-1,2-dihydrobenzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 58967354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).