N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide

C33H29N3O6 — CID 70698572

IUPACN-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1cc(CCN(C(=O)c2ccccc2)C2=C(c3ccc4c(c3)OCO4)Nc3ccccc3NC2=O)cc(OC)c1
InChIInChI=1S/C33H29N3O6/c1-39-24-16-21(17-25(19-24)40-2)14-15-36(33(38)22-8-4-3-5-9-22)31-30(23-12-13-28-29(18-23)42-20-41-28)34-26-10-6-7-11-27(26)35-32(31)37/h3-13,16-19,34H,14-15,20H2,1-2H3,(H,35,37)
InChIKeyDYCUVMHOJPSTLJ-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.55
Rot. Bonds8

About N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide

N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide (PubChem CID 70698572) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide
PubChem CID70698572
Molecular FormulaC33H29N3O6
Molecular Weight563.61 g/mol
Exact Mass563.21
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1cc(CCN(C(=O)c2ccccc2)C2=C(c3ccc4c(c3)OCO4)Nc3ccccc3NC2=O)cc(OC)c1
InChIInChI=1S/C33H29N3O6/c1-39-24-16-21(17-25(19-24)40-2)14-15-36(33(38)22-8-4-3-5-9-22)31-30(23-12-13-28-29(18-23)42-20-41-28)34-26-10-6-7-11-27(26)35-32(31)37/h3-13,16-19,34H,14-15,20H2,1-2H3,(H,35,37)
InChIKeyDYCUVMHOJPSTLJ-UHFFFAOYSA-N
XLogP5.55
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 53300351
N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11365419
2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477718
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide
CID 46096819
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-3,5-dimethoxybenzamide
CID 42724577
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide (CID 70698572) is N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide is COc1cc(CCN(C(=O)c2ccccc2)C2=C(c3ccc4c(c3)OCO4)Nc3ccccc3NC2=O)cc(OC)c1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is DYCUVMHOJPSTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-39-24-16-21(17-25(19-24)40-2)14-15-36(33(38)22-8-4-3-5-9-22)31-30(23-12-13-28-29(18-23)42-20-41-28)34-26-10-6-7-11-27(26)35-32(31)37/h3-13,16-19,34H,14-15,20H2,1-2H3,(H,35,37).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide?
N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 563.61 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[2-(3,5-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 70698572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).