7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine

C20H18Cl4N4 — CID 54486573

IUPAC7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine
SMILESClCCCC(CCl)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C20H18Cl4N4/c21-9-3-4-14(11-22)27-28-19-12-25-20(15-5-1-2-6-17(15)24)16-10-13(23)7-8-18(16)26-19/h1-2,5-8,10H,3-4,9,11-12H2,(H,26,28)
InChIKeyXSSUKHQKMSLUJA-UHFFFAOYSA-N
MW456.20 g/mol
LogP6.08
Rot. Bonds6

About 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine

7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine (PubChem CID 54486573) has the molecular formula C20H18Cl4N4 and a molecular weight of 456.20 g/mol. Its IUPAC name is 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine
PubChem CID54486573
Molecular FormulaC20H18Cl4N4
Molecular Weight456.20 g/mol
Exact Mass454.03
IUPAC Name7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine
SMILESClCCCC(CCl)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C20H18Cl4N4/c21-9-3-4-14(11-22)27-28-19-12-25-20(15-5-1-2-6-17(15)24)16-10-13(23)7-8-18(16)26-19/h1-2,5-8,10H,3-4,9,11-12H2,(H,26,28)
InChIKeyXSSUKHQKMSLUJA-UHFFFAOYSA-N
XLogP6.08
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.20
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
CID 21431454
(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 21441652
methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
CID 54198908
7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine
CID 12947043
[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate
CID 12785863
7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-3H-1,4-benzodiazepine-2-carboximidamide
CID 135746731
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
5-(2-bromophenyl)-7-chloro-3H-1,4-benzodiazepin-2-amine
CID 15079733
7-chloro-5-(2,3-difluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 175560635

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine (CID 54486573) is 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine is ClCCCC(CCl)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine?
The InChIKey is XSSUKHQKMSLUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4N4/c21-9-3-4-14(11-22)27-28-19-12-25-20(15-5-1-2-6-17(15)24)16-10-13(23)7-8-18(16)26-19/h1-2,5-8,10H,3-4,9,11-12H2,(H,26,28).
What are the key properties of 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine?
7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine has a molecular weight of 456.20 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 54486573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).