(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine

C38H50ClN5O3 — CID 67108176

IUPAC(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine
SMILESC=CN(/C=C\N)CCOc1ccc2nc(-c3ccc(OCCc4ccc(Cl)cc4)cc3OCCCN(CC)CC)n(CCCC)c2c1
InChIInChI=1S/C38H50ClN5O3/c1-5-9-22-44-36-28-32(46-27-24-43(8-4)23-20-40)16-18-35(36)41-38(44)34-17-15-33(45-26-19-30-11-13-31(39)14-12-30)29-37(34)47-25-10-21-42(6-2)7-3/h8,11-18,20,23,28-29H,4-7,9-10,19,21-22,24-27,40H2,1-3H3/b23-20-
InChIKeyDSJPMWKLOBNZKR-ATJXCDBQSA-N
MW660.30 g/mol
LogP8.14
Rot. Bonds21

About (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine

(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine (PubChem CID 67108176) has the molecular formula C38H50ClN5O3 and a molecular weight of 660.30 g/mol. Its IUPAC name is (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine
PubChem CID67108176
Molecular FormulaC38H50ClN5O3
Molecular Weight660.30 g/mol
Exact Mass659.36
IUPAC Name(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine
SMILESC=CN(/C=C\N)CCOc1ccc2nc(-c3ccc(OCCc4ccc(Cl)cc4)cc3OCCCN(CC)CC)n(CCCC)c2c1
InChIInChI=1S/C38H50ClN5O3/c1-5-9-22-44-36-28-32(46-27-24-43(8-4)23-20-40)16-18-35(36)41-38(44)34-17-15-33(45-26-19-30-11-13-31(39)14-12-30)29-37(34)47-25-10-21-42(6-2)7-3/h8,11-18,20,23,28-29H,4-7,9-10,19,21-22,24-27,40H2,1-3H3/b23-20-
InChIKeyDSJPMWKLOBNZKR-ATJXCDBQSA-N
XLogP8.14
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.30
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine?
The IUPAC name of (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine (CID 67108176) is (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine.
What is the SMILES notation for (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine?
The canonical SMILES for (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine is C=CN(/C=C\N)CCOc1ccc2nc(-c3ccc(OCCc4ccc(Cl)cc4)cc3OCCCN(CC)CC)n(CCCC)c2c1.
What is the InChIKey of (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine?
The InChIKey is DSJPMWKLOBNZKR-ATJXCDBQSA-N. The full InChI is InChI=1S/C38H50ClN5O3/c1-5-9-22-44-36-28-32(46-27-24-43(8-4)23-20-40)16-18-35(36)41-38(44)34-17-15-33(45-26-19-30-11-13-31(39)14-12-30)29-37(34)47-25-10-21-42(6-2)7-3/h8,11-18,20,23,28-29H,4-7,9-10,19,21-22,24-27,40H2,1-3H3/b23-20-.
What are the key properties of (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine?
(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine has a molecular weight of 660.30 g/mol, XLogP of 8.14, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine is sourced from PubChem (CID 67108176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).