2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C24H30N4O2 — CID 135659013

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H30N4O2/c1-2-8-21-11-6-12-22(24(21)30)17-25-26-23(29)19-28-14-7-13-27(15-16-28)18-20-9-4-3-5-10-20/h2-6,9-12,17,30H,1,7-8,13-16,18-19H2,(H,26,29)/b25-17+
InChIKeyFSTUIKHIDSXUFY-KOEQRZSOSA-N
MW406.53 g/mol
LogP2.78
Rot. Bonds8

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135659013) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID135659013
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H30N4O2/c1-2-8-21-11-6-12-22(24(21)30)17-25-26-23(29)19-28-14-7-13-27(15-16-28)18-20-9-4-3-5-10-20/h2-6,9-12,17,30H,1,7-8,13-16,18-19H2,(H,26,29)/b25-17+
InChIKeyFSTUIKHIDSXUFY-KOEQRZSOSA-N
XLogP2.78
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135659013) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is FSTUIKHIDSXUFY-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-2-8-21-11-6-12-22(24(21)30)17-25-26-23(29)19-28-14-7-13-27(15-16-28)18-20-9-4-3-5-10-20/h2-6,9-12,17,30H,1,7-8,13-16,18-19H2,(H,26,29)/b25-17+.
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 406.53 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135659013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).