4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione

C30H33Cl2N3O3 — CID 67556527

IUPAC4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCCCCOCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C)c2ccc(Cl)cc2N)C(=O)c2cc(C)ccc21
InChIInChI=1S/C30H33Cl2N3O3/c1-4-5-15-38-16-14-34-27-13-6-19(2)17-25(27)29(36)35(20(3)24-12-11-23(32)18-26(24)33)28(30(34)37)21-7-9-22(31)10-8-21/h6-13,17-18,20,28H,4-5,14-16,33H2,1-3H3
InChIKeyJJFFKKRGPNSNTG-UHFFFAOYSA-N
MW554.52 g/mol
LogP6.99
Rot. Bonds9

About 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione

4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 67556527) has the molecular formula C30H33Cl2N3O3 and a molecular weight of 554.52 g/mol. Its IUPAC name is 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
PubChem CID67556527
Molecular FormulaC30H33Cl2N3O3
Molecular Weight554.52 g/mol
Exact Mass553.19
IUPAC Name4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCCCCOCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C)c2ccc(Cl)cc2N)C(=O)c2cc(C)ccc21
InChIInChI=1S/C30H33Cl2N3O3/c1-4-5-15-38-16-14-34-27-13-6-19(2)17-25(27)29(36)35(20(3)24-12-11-23(32)18-26(24)33)28(30(34)37)21-7-9-22(31)10-8-21/h6-13,17-18,20,28H,4-5,14-16,33H2,1-3H3
InChIKeyJJFFKKRGPNSNTG-UHFFFAOYSA-N
XLogP6.99
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 11952782
(3S)-4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-oxo-2-piperazin-1-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 69341026
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
CID 11952857
(6aS,11S)-9-chloro-11-(4-chlorophenyl)-2-iodo-5-[2-(2-methoxyethoxy)ethyl]-6a,11-dihydroisoindolo[1,2-c][1,4]benzodiazepine-6,13-dione
CID 67554678
4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953139
sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride
CID 173198023
3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953250
CID 69332483
CID 69332483
2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 69153074
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579085

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione (CID 67556527) is 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione is CCCCOCCN1C(=O)C(c2ccc(Cl)cc2)N(C(C)c2ccc(Cl)cc2N)C(=O)c2cc(C)ccc21.
What is the InChIKey of 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is JJFFKKRGPNSNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O3/c1-4-5-15-38-16-14-34-27-13-6-19(2)17-25(27)29(36)35(20(3)24-12-11-23(32)18-26(24)33)28(30(34)37)21-7-9-22(31)10-8-21/h6-13,17-18,20,28H,4-5,14-16,33H2,1-3H3.
What are the key properties of 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione?
4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 554.52 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 67556527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).