N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide

C36H39N5O2 — CID 10698351

IUPACN-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
InChIInChI=1S/C36H39N5O2/c1-38-22-24-39(25-23-38)26-27-40-20-9-21-41(34-15-8-7-14-33(34)40)36(43)29-16-18-30(19-17-29)37-35(42)32-13-6-5-12-31(32)28-10-3-2-4-11-28/h2-8,10-19H,9,20-27H2,1H3,(H,37,42)
InChIKeyCCDHDEHQYSZTTB-UHFFFAOYSA-N
MW573.74 g/mol
LogP5.71
Rot. Bonds7

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

N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 10698351) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID10698351
Molecular FormulaC36H39N5O2
Molecular Weight573.74 g/mol
Exact Mass573.31
IUPAC NameN-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
InChIInChI=1S/C36H39N5O2/c1-38-22-24-39(25-23-38)26-27-40-20-9-21-41(34-15-8-7-14-33(34)40)36(43)29-16-18-30(19-17-29)37-35(42)32-13-6-5-12-31(32)28-10-3-2-4-11-28/h2-8,10-19H,9,20-27H2,1H3,(H,37,42)
InChIKeyCCDHDEHQYSZTTB-UHFFFAOYSA-N
XLogP5.71
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
CID 139709991
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
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-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266
N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 67752566
N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750478
N-[4-(1'-benzylspiro[3,5-dihydro-2H-1-benzazepine-4,2'-piperidine]-1-carbonyl)phenyl]-2-phenylbenzamide
CID 59550567
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-[1'-[2-(dimethylamino)acetyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 24964977
N-[4-[(2'E)-2'-(aminomethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 59862314

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide (CID 10698351) is N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide is CN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1.
What is the InChIKey of N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is CCDHDEHQYSZTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O2/c1-38-22-24-39(25-23-38)26-27-40-20-9-21-41(34-15-8-7-14-33(34)40)36(43)29-16-18-30(19-17-29)37-35(42)32-13-6-5-12-31(32)28-10-3-2-4-11-28/h2-8,10-19H,9,20-27H2,1H3,(H,37,42).
What are the key properties of N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide?
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 573.74 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 10698351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).