2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

C29H32N2O2 — CID 23544094

IUPAC2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CNC1CCCc2cc(O)ccc2C1
InChIInChI=1S/C29H32N2O2/c32-27-17-16-24-19-26(14-8-13-23(24)20-27)31-21-25-12-4-5-15-28(25)29(33)30-18-7-6-11-22-9-2-1-3-10-22/h1-6,9-12,15-17,20,26,31-32H,7-8,13-14,18-19,21H2,(H,30,33)/b11-6+
InChIKeyPUNPFCAHQRJZHQ-IZZDOVSWSA-N
MW440.59 g/mol
LogP5.26
Rot. Bonds8

About 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 23544094) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID23544094
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CNC1CCCc2cc(O)ccc2C1
InChIInChI=1S/C29H32N2O2/c32-27-17-16-24-19-26(14-8-13-23(24)20-27)31-21-25-12-4-5-15-28(25)29(33)30-18-7-6-11-22-9-2-1-3-10-22/h1-6,9-12,15-17,20,26,31-32H,7-8,13-14,18-19,21H2,(H,30,33)/b11-6+
InChIKeyPUNPFCAHQRJZHQ-IZZDOVSWSA-N
XLogP5.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 23544094) is 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is O=C(NCC/C=C/c1ccccc1)c1ccccc1CNC1CCCc2cc(O)ccc2C1.
What is the InChIKey of 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is PUNPFCAHQRJZHQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C29H32N2O2/c32-27-17-16-24-19-26(14-8-13-23(24)20-27)31-21-25-12-4-5-15-28(25)29(33)30-18-7-6-11-22-9-2-1-3-10-22/h1-6,9-12,15-17,20,26,31-32H,7-8,13-14,18-19,21H2,(H,30,33)/b11-6+.
What are the key properties of 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 440.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 23544094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).