methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate

C24H26ClN5O2 — CID 54198908

IUPACmethyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)C(CCN1CCCC1)=NNC1=Nc2ccccc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C24H26ClN5O2/c1-32-24(31)21(12-15-30-13-6-7-14-30)28-29-22-16-26-23(17-8-2-4-10-19(17)25)18-9-3-5-11-20(18)27-22/h2-5,8-11H,6-7,12-16H2,1H3,(H,27,29)
InChIKeyPNVFZNXAZXVCQS-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate

methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate (PubChem CID 54198908) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
PubChem CID54198908
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Namemethyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)C(CCN1CCCC1)=NNC1=Nc2ccccc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C24H26ClN5O2/c1-32-24(31)21(12-15-30-13-6-7-14-30)28-29-22-16-26-23(17-8-2-4-10-19(17)25)18-9-3-5-11-20(18)27-22/h2-5,8-11H,6-7,12-16H2,1H3,(H,27,29)
InChIKeyPNVFZNXAZXVCQS-UHFFFAOYSA-N
XLogP3.83
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate with MolForge

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Related Compounds

(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 21441652
5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
CID 21431454
7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine
CID 54486573
(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049
7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine
CID 12947043
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-piperidin-1-ylpropanamide
CID 19256771
methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-3H-thieno[2,3-e][1,4]diazepin-2-yl]-2-hydroxyiminoacetate
CID 135713198
7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441572
methyl N-phenyl-N-(2-pyrrolidin-1-ylethyl)carbamate
CID 142235373
N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropanamide
CID 110688132
1-(2-methoxynaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050990

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate (CID 54198908) is methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate is COC(=O)C(CCN1CCCC1)=NNC1=Nc2ccccc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
The InChIKey is PNVFZNXAZXVCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-32-24(31)21(12-15-30-13-6-7-14-30)28-29-22-16-26-23(17-8-2-4-10-19(17)25)18-9-3-5-11-20(18)27-22/h2-5,8-11H,6-7,12-16H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate has a molecular weight of 451.96 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 54198908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).