1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C18H17ClN2O3 — CID 4288875

IUPAC1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1NCC(=O)N(CCCOc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C18H17ClN2O3/c19-14-7-2-4-9-16(14)24-11-5-10-21-15-8-3-1-6-13(15)18(23)20-12-17(21)22/h1-4,6-9H,5,10-12H2,(H,20,23)
InChIKeySSUXDOOPSKAVQB-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.89
Rot. Bonds5

About 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 4288875) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID4288875
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1NCC(=O)N(CCCOc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C18H17ClN2O3/c19-14-7-2-4-9-16(14)24-11-5-10-21-15-8-3-1-6-13(15)18(23)20-12-17(21)22/h1-4,6-9H,5,10-12H2,(H,20,23)
InChIKeySSUXDOOPSKAVQB-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4573481
1-[(4-fluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909849
3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884390
1-[2-(2,3-dichlorophenoxy)ethyl]indole-2,3-dione
CID 18802238
1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 3282435
2-[2-(2-oxo-3,4-dihydroquinoxalin-1-yl)ethyl]isoindole-1,3-dione
CID 94763938
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243531
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
3-[2-(2-aminophenoxy)ethyl]imidazolidine-2,4-dione
CID 43365663
1-(oxan-4-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909619
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910370
1-[(2,6-dichlorophenyl)methyl]-3,4-dihydroquinoxalin-2-one
CID 62874448

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 4288875) is 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is O=C1NCC(=O)N(CCCOc2ccccc2Cl)c2ccccc21.
What is the InChIKey of 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is SSUXDOOPSKAVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-14-7-2-4-9-16(14)24-11-5-10-21-15-8-3-1-6-13(15)18(23)20-12-17(21)22/h1-4,6-9H,5,10-12H2,(H,20,23).
What are the key properties of 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 344.80 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 4288875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).