benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate

C50H58Cl3N9O6 — CID 157085599

IUPACbenzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate
SMILESCCN(C(C)C)C(C)C.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1
InChIInChI=1S/C21H19ClN4O3.C14H15ClN4O2.C8H19N.C7H5ClO/c1-29-21(28)17-13-25(11-12-26(17)20(27)14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)18(22)23-24-19;1-21-14(20)11-8-19(7-6-16-11)13-10-5-3-2-4-9(10)12(15)17-18-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,17H,11-13H2,1H3;2-5,11,16H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H
InChIKeyAEAXNOYTPZOSIW-UHFFFAOYSA-N
MW987.43 g/mol
LogP8.21
Rot. Bonds9

About benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate

benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate (PubChem CID 157085599) has the molecular formula C50H58Cl3N9O6 and a molecular weight of 987.43 g/mol. Its IUPAC name is benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Namebenzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate
PubChem CID157085599
Molecular FormulaC50H58Cl3N9O6
Molecular Weight987.43 g/mol
Exact Mass985.36
IUPAC Namebenzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate
SMILESCCN(C(C)C)C(C)C.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1
InChIInChI=1S/C21H19ClN4O3.C14H15ClN4O2.C8H19N.C7H5ClO/c1-29-21(28)17-13-25(11-12-26(17)20(27)14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)18(22)23-24-19;1-21-14(20)11-8-19(7-6-16-11)13-10-5-3-2-4-9(10)12(15)17-18-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,17H,11-13H2,1H3;2-5,11,16H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H
InChIKeyAEAXNOYTPZOSIW-UHFFFAOYSA-N
XLogP8.21
TPSA163.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.43
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde
CID 157488787
1-O-tert-butyl 2-O-methyl 4-(4-chlorophthalazin-1-yl)piperazine-1,2-dicarboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 162204985
Methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate
CID 57581555
Methyl 2-[1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazin-2-yl]acetate
CID 88575958
benzoyl chloride;1-chloro-4-[(2R,5R)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2R,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
CID 157102912
benzoyl chloride;1-chloro-4-[(2S,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5S)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
CID 157102913
1-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]phthalazine;[(2S,5R)-4-(4-chlorophthalazin-1-yl)-2,5-dimethylpiperazin-1-yl]-phenylmethanone;1,4-dichlorophthalazine;N,N-diethylethanamine;(2R,5S)-2,5-dimethylpiperazine;methane
CID 157336167
1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone;cyclohexanecarbonyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine
CID 157752776
[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone;(4-methylphenyl)boronic acid
CID 158221757
Dipotassium;1-benzyl-4-(4-chlorophthalazin-1-yl)piperazin-2-one;1-benzylpiperazin-2-one;1,4-dichlorophthalazine;hydride;oxido formate
CID 158244417
benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158859032
[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-4-(4-chloro-7-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloro-6-fluorophthalazine;N-ethyl-N-propan-2-ylpropan-2-amine;[(2S)-2-methylpiperazin-1-yl]-phenylmethanone;1-methylpyrrolidin-2-one
CID 159292415

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate?
The IUPAC name of benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate (CID 157085599) is benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate.
What is the SMILES notation for benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate?
The canonical SMILES for benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate is CCN(C(C)C)C(C)C.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1.COC(=O)C1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate?
The InChIKey is AEAXNOYTPZOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3.C14H15ClN4O2.C8H19N.C7H5ClO/c1-29-21(28)17-13-25(11-12-26(17)20(27)14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)18(22)23-24-19;1-21-14(20)11-8-19(7-6-16-11)13-10-5-3-2-4-9(10)12(15)17-18-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,17H,11-13H2,1H3;2-5,11,16H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H.
What are the key properties of benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate?
benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate has a molecular weight of 987.43 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;N-ethyl-N-propan-2-ylpropan-2-amine;methyl 1-benzoyl-4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate;methyl 4-(4-chlorophthalazin-1-yl)piperazine-2-carboxylate is sourced from PubChem (CID 157085599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).