3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C23H21N3O3 — CID 67139744

IUPAC3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESNc1ccc(CC2NC(=O)c3ccccc3NC2=O)cc1OCc1ccccc1
InChIInChI=1S/C23H21N3O3/c24-18-11-10-16(13-21(18)29-14-15-6-2-1-3-7-15)12-20-23(28)25-19-9-5-4-8-17(19)22(27)26-20/h1-11,13,20H,12,14,24H2,(H,25,28)(H,26,27)
InChIKeyYFBZUXOUHFGDIY-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.14
Rot. Bonds5

About 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 67139744) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID67139744
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESNc1ccc(CC2NC(=O)c3ccccc3NC2=O)cc1OCc1ccccc1
InChIInChI=1S/C23H21N3O3/c24-18-11-10-16(13-21(18)29-14-15-6-2-1-3-7-15)12-20-23(28)25-19-9-5-4-8-17(19)22(27)26-20/h1-11,13,20H,12,14,24H2,(H,25,28)(H,26,27)
InChIKeyYFBZUXOUHFGDIY-UHFFFAOYSA-N
XLogP3.14
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 67139744) is 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is Nc1ccc(CC2NC(=O)c3ccccc3NC2=O)cc1OCc1ccccc1.
What is the InChIKey of 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is YFBZUXOUHFGDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c24-18-11-10-16(13-21(18)29-14-15-6-2-1-3-7-15)12-20-23(28)25-19-9-5-4-8-17(19)22(27)26-20/h1-11,13,20H,12,14,24H2,(H,25,28)(H,26,27).
What are the key properties of 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 387.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 67139744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).