3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

C40H65N5O4 — CID 142981581

IUPAC3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESC=C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)c(OCCN(CC)CC)c1
InChIInChI=1S/C40H65N5O4/c1-10-17-24-45-36-29-34(46-26-18-22-42(11-2)12-3)31-38(47-27-19-23-43(13-4)14-5)39(36)41-40(45)35-21-20-33(49-32(8)9)30-37(35)48-28-25-44(15-6)16-7/h20-21,29-31H,8,10-19,22-28H2,1-7,9H3
InChIKeyKEKQVSJVZAJRHQ-UHFFFAOYSA-N
MW679.99 g/mol
LogP8.36
Rot. Bonds26

About 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 142981581) has the molecular formula C40H65N5O4 and a molecular weight of 679.99 g/mol. Its IUPAC name is 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID142981581
Molecular FormulaC40H65N5O4
Molecular Weight679.99 g/mol
Exact Mass679.50
IUPAC Name3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESC=C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)c(OCCN(CC)CC)c1
InChIInChI=1S/C40H65N5O4/c1-10-17-24-45-36-29-34(46-26-18-22-42(11-2)12-3)31-38(47-27-19-23-43(13-4)14-5)39(36)41-40(45)35-21-20-33(49-32(8)9)30-37(35)48-28-25-44(15-6)16-7/h20-21,29-31H,8,10-19,22-28H2,1-7,9H3
InChIKeyKEKQVSJVZAJRHQ-UHFFFAOYSA-N
XLogP8.36
TPSA64.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.99
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 142981581) is 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is C=C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)c(OCCN(CC)CC)c1.
What is the InChIKey of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is KEKQVSJVZAJRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N5O4/c1-10-17-24-45-36-29-34(46-26-18-22-42(11-2)12-3)31-38(47-27-19-23-43(13-4)14-5)39(36)41-40(45)35-21-20-33(49-32(8)9)30-37(35)48-28-25-44(15-6)16-7/h20-21,29-31H,8,10-19,22-28H2,1-7,9H3.
What are the key properties of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 679.99 g/mol, XLogP of 8.36, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 142981581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).