7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione

C28H28ClN3O4 — CID 70067108

IUPAC7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCCCC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(OCCN)cc3)cc2C1=O
InChIInChI=1S/C28H28ClN3O4/c1-2-3-26(33)32-18-27(34)31(17-19-4-9-22(29)10-5-19)25-13-8-21(16-24(25)28(32)35)20-6-11-23(12-7-20)36-15-14-30/h4-13,16H,2-3,14-15,17-18,30H2,1H3
InChIKeyPHBMEAFGPKRRJS-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.66
Rot. Bonds8

About 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione

7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 70067108) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione
PubChem CID70067108
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCCCC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(OCCN)cc3)cc2C1=O
InChIInChI=1S/C28H28ClN3O4/c1-2-3-26(33)32-18-27(34)31(17-19-4-9-22(29)10-5-19)25-13-8-21(16-24(25)28(32)35)20-6-11-23(12-7-20)36-15-14-30/h4-13,16H,2-3,14-15,17-18,30H2,1H3
InChIKeyPHBMEAFGPKRRJS-UHFFFAOYSA-N
XLogP4.66
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione (CID 70067108) is 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione is CCCC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(OCCN)cc3)cc2C1=O.
What is the InChIKey of 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is PHBMEAFGPKRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-2-3-26(33)32-18-27(34)31(17-19-4-9-22(29)10-5-19)25-13-8-21(16-24(25)28(32)35)20-6-11-23(12-7-20)36-15-14-30/h4-13,16H,2-3,14-15,17-18,30H2,1H3.
What are the key properties of 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione?
7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 506.00 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 70067108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).