3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

C35H47ClN4O3 — CID 59699150

IUPAC3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc2nc(-c3ccc(OCCc4ccc(Cl)cc4)cc3OCCCN(CC)CC)[nH]c2c1
InChIInChI=1S/C35H47ClN4O3/c1-5-39(6-2)20-9-22-41-29-16-18-32-33(25-29)38-35(37-32)31-17-15-30(42-24-19-27-11-13-28(36)14-12-27)26-34(31)43-23-10-21-40(7-3)8-4/h11-18,25-26H,5-10,19-24H2,1-4H3,(H,37,38)
InChIKeyQPVWPWPEJHETIX-UHFFFAOYSA-N
MW607.24 g/mol
LogP7.73
Rot. Bonds19

About 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine

3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (PubChem CID 59699150) has the molecular formula C35H47ClN4O3 and a molecular weight of 607.24 g/mol. Its IUPAC name is 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
PubChem CID59699150
Molecular FormulaC35H47ClN4O3
Molecular Weight607.24 g/mol
Exact Mass606.33
IUPAC Name3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc2nc(-c3ccc(OCCc4ccc(Cl)cc4)cc3OCCCN(CC)CC)[nH]c2c1
InChIInChI=1S/C35H47ClN4O3/c1-5-39(6-2)20-9-22-41-29-16-18-32-33(25-29)38-35(37-32)31-17-15-30(42-24-19-27-11-13-28(36)14-12-27)26-34(31)43-23-10-21-40(7-3)8-4/h11-18,25-26H,5-10,19-24H2,1-4H3,(H,37,38)
InChIKeyQPVWPWPEJHETIX-UHFFFAOYSA-N
XLogP7.73
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.24
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine (CID 59699150) is 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc2nc(-c3ccc(OCCc4ccc(Cl)cc4)cc3OCCCN(CC)CC)[nH]c2c1.
What is the InChIKey of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
The InChIKey is QPVWPWPEJHETIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN4O3/c1-5-39(6-2)20-9-22-41-29-16-18-32-33(25-29)38-35(37-32)31-17-15-30(42-24-19-27-11-13-28(36)14-12-27)26-34(31)43-23-10-21-40(7-3)8-4/h11-18,25-26H,5-10,19-24H2,1-4H3,(H,37,38).
What are the key properties of 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine?
3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine has a molecular weight of 607.24 g/mol, XLogP of 7.73, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).