2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine

C52H40N4O — CID 129022103

IUPAC2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine
SMILESC=C1/C=C(c2ccc(Nc3ccccc3)c(-c3ccccc3)c2)\C=C/N(c2cccc(/C=N/C(c3ccccc3)c3oc4ccccc4c3N)c2)c2ccccc21
InChIInChI=1S/C52H40N4O/c1-36-32-41(40-28-29-47(55-42-21-9-4-10-22-42)46(34-40)38-17-5-2-6-18-38)30-31-56(48-26-13-11-24-44(36)48)43-23-15-16-37(33-43)35-54-51(39-19-7-3-8-20-39)52-50(53)45-25-12-14-27-49(45)57-52/h2-35,51,55H,1,53H2/b31-30-,41-32+,54-35+
InChIKeyMZZIDHIPRRUDHT-JXMYZPLXSA-N
MW736.92 g/mol
LogP13.40
Rot. Bonds9

About 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine

2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine (PubChem CID 129022103) has the molecular formula C52H40N4O and a molecular weight of 736.92 g/mol. Its IUPAC name is 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine.

Molecular Properties

Compound Name2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine
PubChem CID129022103
Molecular FormulaC52H40N4O
Molecular Weight736.92 g/mol
Exact Mass736.32
IUPAC Name2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine
SMILESC=C1/C=C(c2ccc(Nc3ccccc3)c(-c3ccccc3)c2)\C=C/N(c2cccc(/C=N/C(c3ccccc3)c3oc4ccccc4c3N)c2)c2ccccc21
InChIInChI=1S/C52H40N4O/c1-36-32-41(40-28-29-47(55-42-21-9-4-10-22-42)46(34-40)38-17-5-2-6-18-38)30-31-56(48-26-13-11-24-44(36)48)43-23-15-16-37(33-43)35-54-51(39-19-7-3-8-20-39)52-50(53)45-25-12-14-27-49(45)57-52/h2-35,51,55H,1,53H2/b31-30-,41-32+,54-35+
InChIKeyMZZIDHIPRRUDHT-JXMYZPLXSA-N
XLogP13.40
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine?
The IUPAC name of 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine (CID 129022103) is 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine.
What is the SMILES notation for 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine?
The canonical SMILES for 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine is C=C1/C=C(c2ccc(Nc3ccccc3)c(-c3ccccc3)c2)\C=C/N(c2cccc(/C=N/C(c3ccccc3)c3oc4ccccc4c3N)c2)c2ccccc21.
What is the InChIKey of 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine?
The InChIKey is MZZIDHIPRRUDHT-JXMYZPLXSA-N. The full InChI is InChI=1S/C52H40N4O/c1-36-32-41(40-28-29-47(55-42-21-9-4-10-22-42)46(34-40)38-17-5-2-6-18-38)30-31-56(48-26-13-11-24-44(36)48)43-23-15-16-37(33-43)35-54-51(39-19-7-3-8-20-39)52-50(53)45-25-12-14-27-49(45)57-52/h2-35,51,55H,1,53H2/b31-30-,41-32+,54-35+.
What are the key properties of 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine?
2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine has a molecular weight of 736.92 g/mol, XLogP of 13.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine is sourced from PubChem (CID 129022103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).