3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane

C44H72N4O3 — CID 142805575

IUPAC3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane
SMILESC/C=C(\C=C/C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)cc1)C(C)(C)C.CC
InChIInChI=1S/C42H66N4O3.C2H6/c1-11-17-28-46-38-31-37(47-29-18-26-44(13-3)14-4)32-39(48-30-19-27-45(15-5)16-6)40(38)43-41(46)34-21-24-36(25-22-34)49-33(7)20-23-35(12-2)42(8,9)10;1-2/h12,20-25,31-33H,11,13-19,26-30H2,1-10H3;1-2H3/b23-20-,35-12+;
InChIKeyNCWVBQFVHOEWET-JUWOPPBCSA-N
MW705.09 g/mol
LogP11.07
Rot. Bonds22

About 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane

3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane (PubChem CID 142805575) has the molecular formula C44H72N4O3 and a molecular weight of 705.09 g/mol. Its IUPAC name is 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane.

Molecular Properties

Compound Name3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane
PubChem CID142805575
Molecular FormulaC44H72N4O3
Molecular Weight705.09 g/mol
Exact Mass704.56
IUPAC Name3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane
SMILESC/C=C(\C=C/C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)cc1)C(C)(C)C.CC
InChIInChI=1S/C42H66N4O3.C2H6/c1-11-17-28-46-38-31-37(47-29-18-26-44(13-3)14-4)32-39(48-30-19-27-45(15-5)16-6)40(38)43-41(46)34-21-24-36(25-22-34)49-33(7)20-23-35(12-2)42(8,9)10;1-2/h12,20-25,31-33H,11,13-19,26-30H2,1-10H3;1-2H3/b23-20-,35-12+;
InChIKeyNCWVBQFVHOEWET-JUWOPPBCSA-N
XLogP11.07
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.09
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane?
The IUPAC name of 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane (CID 142805575) is 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane.
What is the SMILES notation for 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane?
The canonical SMILES for 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane is C/C=C(\C=C/C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)cc1)C(C)(C)C.CC.
What is the InChIKey of 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane?
The InChIKey is NCWVBQFVHOEWET-JUWOPPBCSA-N. The full InChI is InChI=1S/C42H66N4O3.C2H6/c1-11-17-28-46-38-31-37(47-29-18-26-44(13-3)14-4)32-39(48-30-19-27-45(15-5)16-6)40(38)43-41(46)34-21-24-36(25-22-34)49-33(7)20-23-35(12-2)42(8,9)10;1-2/h12,20-25,31-33H,11,13-19,26-30H2,1-10H3;1-2H3/b23-20-,35-12+;.
What are the key properties of 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane?
3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane has a molecular weight of 705.09 g/mol, XLogP of 11.07, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane is sourced from PubChem (CID 142805575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).