2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide

C37H39N5O3 — CID 22405091

IUPAC2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CCN4CCN(C)CC4)c4ccccc43)cc2)cc1
InChIInChI=1S/C37H39N5O3/c1-27-11-13-28(14-12-27)31-7-3-4-8-32(31)36(44)38-30-17-15-29(16-18-30)37(45)42-20-19-35(43)41(33-9-5-6-10-34(33)42)26-25-40-23-21-39(2)22-24-40/h3-18H,19-26H2,1-2H3,(H,38,44)
InChIKeyZEJKXTRNFLCRRC-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.55
Rot. Bonds7

About 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide

2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide (PubChem CID 22405091) has the molecular formula C37H39N5O3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
PubChem CID22405091
Molecular FormulaC37H39N5O3
Molecular Weight601.75 g/mol
Exact Mass601.31
IUPAC Name2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CCN4CCN(C)CC4)c4ccccc43)cc2)cc1
InChIInChI=1S/C37H39N5O3/c1-27-11-13-28(14-12-27)31-7-3-4-8-32(31)36(44)38-30-17-15-29(16-18-30)37(45)42-20-19-35(43)41(33-9-5-6-10-34(33)42)26-25-40-23-21-39(2)22-24-40/h3-18H,19-26H2,1-2H3,(H,38,44)
InChIKeyZEJKXTRNFLCRRC-UHFFFAOYSA-N
XLogP5.55
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]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-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351
2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 10745188
2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22405190
N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 22405154
ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 70000262
N-[4-[(3aS)-2-oxo-1,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651247
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
N-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70290698
N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70242260
2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22071781
N-[4-[(3aS)-2-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70245535

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide (CID 22405091) is 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CCN4CCN(C)CC4)c4ccccc43)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
The InChIKey is ZEJKXTRNFLCRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3/c1-27-11-13-28(14-12-27)31-7-3-4-8-32(31)36(44)38-30-17-15-29(16-18-30)37(45)42-20-19-35(43)41(33-9-5-6-10-34(33)42)26-25-40-23-21-39(2)22-24-40/h3-18H,19-26H2,1-2H3,(H,38,44).
What are the key properties of 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide has a molecular weight of 601.75 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 22405091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).