N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane

C30H35ClN4O2 — CID 123819680

IUPACN-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane
SMILESCC.CN(C)CCCC(=O)Nc1ccc(C2=NC(Cc3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H29ClN4O2.C2H6/c1-33(2)16-6-9-26(34)30-22-13-10-20(11-14-22)27-23-18-21(29)12-15-24(23)32-28(35)25(31-27)17-19-7-4-3-5-8-19;1-2/h3-5,7-8,10-15,18,25H,6,9,16-17H2,1-2H3,(H,30,34)(H,32,35);1-2H3
InChIKeyQAUVJGILAZEIIX-UHFFFAOYSA-N
MW519.09 g/mol
LogP6.05
Rot. Bonds8

About N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane

N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane (PubChem CID 123819680) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane.

Molecular Properties

Compound NameN-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane
PubChem CID123819680
Molecular FormulaC30H35ClN4O2
Molecular Weight519.09 g/mol
Exact Mass518.24
IUPAC NameN-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane
SMILESCC.CN(C)CCCC(=O)Nc1ccc(C2=NC(Cc3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H29ClN4O2.C2H6/c1-33(2)16-6-9-26(34)30-22-13-10-20(11-14-22)27-23-18-21(29)12-15-24(23)32-28(35)25(31-27)17-19-7-4-3-5-8-19;1-2/h3-5,7-8,10-15,18,25H,6,9,16-17H2,1-2H3,(H,30,34)(H,32,35);1-2H3
InChIKeyQAUVJGILAZEIIX-UHFFFAOYSA-N
XLogP6.05
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
bis(3-benzyl-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one);N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-3,3-dimethylbutanamide;N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-3-methylbutanamide;ethane
CID 159045758
3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835
1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane
CID 145475875
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475879
1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea
CID 24878084
N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide
CID 24877055
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
N-[4-[3-[(2-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide
CID 24877054
1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane
CID 145475845

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane?
The IUPAC name of N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane (CID 123819680) is N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane.
What is the SMILES notation for N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane?
The canonical SMILES for N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane is CC.CN(C)CCCC(=O)Nc1ccc(C2=NC(Cc3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane?
The InChIKey is QAUVJGILAZEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2.C2H6/c1-33(2)16-6-9-26(34)30-22-13-10-20(11-14-22)27-23-18-21(29)12-15-24(23)32-28(35)25(31-27)17-19-7-4-3-5-8-19;1-2/h3-5,7-8,10-15,18,25H,6,9,16-17H2,1-2H3,(H,30,34)(H,32,35);1-2H3.
What are the key properties of N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane?
N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane has a molecular weight of 519.09 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane is sourced from PubChem (CID 123819680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).