(3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine

C40H49N3O2 — CID 142815170

IUPAC(3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine
SMILESC/C=C\C(=C/CCN(Cc1ccc2c(c1)OCC2)Cc1c(-c2cc(C)cc(C)c2)nc(-c2ccccc2)n1CCCC)OCC
InChIInChI=1S/C40H49N3O2/c1-6-9-22-43-37(39(35-25-30(4)24-31(5)26-35)41-40(43)34-15-11-10-12-16-34)29-42(21-13-17-36(14-7-2)44-8-3)28-32-18-19-33-20-23-45-38(33)27-32/h7,10-12,14-19,24-27H,6,8-9,13,20-23,28-29H2,1-5H3/b14-7-,36-17+
InChIKeyOMDFQPGEVQTUGX-LQDBBXAOSA-N
MW603.85 g/mol
LogP9.46
Rot. Bonds15

About (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine

(3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine (PubChem CID 142815170) has the molecular formula C40H49N3O2 and a molecular weight of 603.85 g/mol. Its IUPAC name is (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine
PubChem CID142815170
Molecular FormulaC40H49N3O2
Molecular Weight603.85 g/mol
Exact Mass603.38
IUPAC Name(3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine
SMILESC/C=C\C(=C/CCN(Cc1ccc2c(c1)OCC2)Cc1c(-c2cc(C)cc(C)c2)nc(-c2ccccc2)n1CCCC)OCC
InChIInChI=1S/C40H49N3O2/c1-6-9-22-43-37(39(35-25-30(4)24-31(5)26-35)41-40(43)34-15-11-10-12-16-34)29-42(21-13-17-36(14-7-2)44-8-3)28-32-18-19-33-20-23-45-38(33)27-32/h7,10-12,14-19,24-27H,6,8-9,13,20-23,28-29H2,1-5H3/b14-7-,36-17+
InChIKeyOMDFQPGEVQTUGX-LQDBBXAOSA-N
XLogP9.46
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine?
The IUPAC name of (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine (CID 142815170) is (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine.
What is the SMILES notation for (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine?
The canonical SMILES for (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine is C/C=C\C(=C/CCN(Cc1ccc2c(c1)OCC2)Cc1c(-c2cc(C)cc(C)c2)nc(-c2ccccc2)n1CCCC)OCC.
What is the InChIKey of (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine?
The InChIKey is OMDFQPGEVQTUGX-LQDBBXAOSA-N. The full InChI is InChI=1S/C40H49N3O2/c1-6-9-22-43-37(39(35-25-30(4)24-31(5)26-35)41-40(43)34-15-11-10-12-16-34)29-42(21-13-17-36(14-7-2)44-8-3)28-32-18-19-33-20-23-45-38(33)27-32/h7,10-12,14-19,24-27H,6,8-9,13,20-23,28-29H2,1-5H3/b14-7-,36-17+.
What are the key properties of (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine?
(3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine has a molecular weight of 603.85 g/mol, XLogP of 9.46, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[[3-butyl-5-(3,5-dimethylphenyl)-2-phenylimidazol-4-yl]methyl]-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-ethoxyhepta-3,5-dien-1-amine is sourced from PubChem (CID 142815170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).