(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid

C25H29ClN6O3 — CID 21441652

IUPAC(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)/C(CCN1CCN(CCO)CC1)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C25H29ClN6O3/c26-19-6-7-21-20(16-19)24(18-4-2-1-3-5-18)27-17-23(28-21)30-29-22(25(34)35)8-9-31-10-12-32(13-11-31)14-15-33/h1-7,16,33H,8-15,17H2,(H,28,30)(H,34,35)/b29-22-
InChIKeyLUHDIBBLSHFTQO-IADYIPOJSA-N
MW497.00 g/mol
LogP2.25
Rot. Bonds8

About (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid

(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid (PubChem CID 21441652) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
PubChem CID21441652
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)/C(CCN1CCN(CCO)CC1)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C25H29ClN6O3/c26-19-6-7-21-20(16-19)24(18-4-2-1-3-5-18)27-17-23(28-21)30-29-22(25(34)35)8-9-31-10-12-32(13-11-31)14-15-33/h1-7,16,33H,8-15,17H2,(H,28,30)(H,34,35)/b29-22-
InChIKeyLUHDIBBLSHFTQO-IADYIPOJSA-N
XLogP2.25
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
CID 54185433
methyl (2Z)-2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
CID 88822066
(2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]acetic acid
CID 12380857
(2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid
CID 21431402
methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate
CID 21441590
methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
CID 21441601
methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate
CID 21441618
methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate
CID 21441626
(2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid
CID 21441627
(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid
CID 21441634
(2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid
CID 21441639
diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate
CID 21441658

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid?
The IUPAC name of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid (CID 21441652) is (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid is O=C(O)/C(CCN1CCN(CCO)CC1)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1.
What is the InChIKey of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid?
The InChIKey is LUHDIBBLSHFTQO-IADYIPOJSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c26-19-6-7-21-20(16-19)24(18-4-2-1-3-5-18)27-17-23(28-21)30-29-22(25(34)35)8-9-31-10-12-32(13-11-31)14-15-33/h1-7,16,33H,8-15,17H2,(H,28,30)(H,34,35)/b29-22-.
What are the key properties of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid?
(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid has a molecular weight of 497.00 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 21441652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).