N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide

C29H28N6O2 — CID 170234569

IUPACN'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)C3=CCCC(c4ccccc4)=NN3c3ccccc3)ccc21
InChIInChI=1S/C29H28N6O2/c1-3-34-20(2)30-25-19-22(17-18-26(25)34)28(36)31-32-29(37)27-16-10-15-24(21-11-6-4-7-12-21)33-35(27)23-13-8-5-9-14-23/h4-9,11-14,16-19H,3,10,15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyQOPAVVIXEXPWMK-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.71
Rot. Bonds5

About N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide

N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide (PubChem CID 170234569) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
PubChem CID170234569
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)C3=CCCC(c4ccccc4)=NN3c3ccccc3)ccc21
InChIInChI=1S/C29H28N6O2/c1-3-34-20(2)30-25-19-22(17-18-26(25)34)28(36)31-32-29(37)27-16-10-15-24(21-11-6-4-7-12-21)33-35(27)23-13-8-5-9-14-23/h4-9,11-14,16-19H,3,10,15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyQOPAVVIXEXPWMK-UHFFFAOYSA-N
XLogP4.71
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide?
The IUPAC name of N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide (CID 170234569) is N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide.
What is the SMILES notation for N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide?
The canonical SMILES for N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide is CCn1c(C)nc2cc(C(=O)NNC(=O)C3=CCCC(c4ccccc4)=NN3c3ccccc3)ccc21.
What is the InChIKey of N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide?
The InChIKey is QOPAVVIXEXPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-3-34-20(2)30-25-19-22(17-18-26(25)34)28(36)31-32-29(37)27-16-10-15-24(21-11-6-4-7-12-21)33-35(27)23-13-8-5-9-14-23/h4-9,11-14,16-19H,3,10,15H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide?
N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide has a molecular weight of 492.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-diphenyl-4,5-dihydrodiazepine-7-carbonyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide is sourced from PubChem (CID 170234569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).