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

C50H62Cl3N9O2 — CID 157102913

IUPACbenzoyl 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
SMILESCCN(C(C)C)C(C)C.C[C@H]1CN(c2nnc(Cl)c3ccccc23)[C@@H](C)CN1.C[C@H]1CN(c2nnc(Cl)c3ccccc23)[C@@H](C)CN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1
InChIInChI=1S/C21H21ClN4O.C14H17ClN4.C8H19N.C7H5ClO/c1-14-13-26(21(27)16-8-4-3-5-9-16)15(2)12-25(14)20-18-11-7-6-10-17(18)19(22)23-24-20;1-9-8-19(10(2)7-16-9)14-12-6-4-3-5-11(12)13(15)17-18-14;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h3-11,14-15H,12-13H2,1-2H3;3-6,9-10,16H,7-8H2,1-2H3;7-8H,6H2,1-5H3;1-5H/t14-,15-;9-,10-;;/m00../s1
InChIKeyAFYVVAVIPVQRLW-YMMXYWGFSA-N
MW927.47 g/mol
LogP10.68
Rot. Bonds7

About 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

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 (PubChem CID 157102913) has the molecular formula C50H62Cl3N9O2 and a molecular weight of 927.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzoyl 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
PubChem CID157102913
Molecular FormulaC50H62Cl3N9O2
Molecular Weight927.47 g/mol
Exact Mass925.41
IUPAC Namebenzoyl 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
SMILESCCN(C(C)C)C(C)C.C[C@H]1CN(c2nnc(Cl)c3ccccc23)[C@@H](C)CN1.C[C@H]1CN(c2nnc(Cl)c3ccccc23)[C@@H](C)CN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1
InChIInChI=1S/C21H21ClN4O.C14H17ClN4.C8H19N.C7H5ClO/c1-14-13-26(21(27)16-8-4-3-5-9-16)15(2)12-25(14)20-18-11-7-6-10-17(18)19(22)23-24-20;1-9-8-19(10(2)7-16-9)14-12-6-4-3-5-11(12)13(15)17-18-14;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h3-11,14-15H,12-13H2,1-2H3;3-6,9-10,16H,7-8H2,1-2H3;7-8H,6H2,1-5H3;1-5H/t14-,15-;9-,10-;;/m00../s1
InChIKeyAFYVVAVIPVQRLW-YMMXYWGFSA-N
XLogP10.68
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.47
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891199
(S)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-2-methylpiperazin-1-yl)(phenyl)methanone
CID 46891165
(4-(4-(4-Chlorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46890992
(4-(4-(2-Chlorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891105
[(2S)-4-(4-chloro-7-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 57581530
[(2S)-4-(4-chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 57581548
[(3R)-4-(4-chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 57581551
[(3R)-4-(4-chloro-6-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 57581560
N-(1-(4-chlorophthalazin-1-yl)piperidin-4-yl)-N-methyl-2-(trifluoromethyl) benzamide
CID 58157134
[4-(4-Chloro-7-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 76610691
[4-(4-Chloro-6-fluorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 76610693
[4-(4-Chloro-7-fluorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 76610694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(C)C)C(C)C.C[C@H]1CN(c2nnc(Cl)c3ccccc23)[C@@H](C)CN1.C[C@H]1CN(c2nnc(Cl)c3ccccc23)[C@@H](C)CN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is AFYVVAVIPVQRLW-YMMXYWGFSA-N. The full InChI is InChI=1S/C21H21ClN4O.C14H17ClN4.C8H19N.C7H5ClO/c1-14-13-26(21(27)16-8-4-3-5-9-16)15(2)12-25(14)20-18-11-7-6-10-17(18)19(22)23-24-20;1-9-8-19(10(2)7-16-9)14-12-6-4-3-5-11(12)13(15)17-18-14;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h3-11,14-15H,12-13H2,1-2H3;3-6,9-10,16H,7-8H2,1-2H3;7-8H,6H2,1-5H3;1-5H/t14-,15-;9-,10-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 927.47 g/mol, XLogP of 10.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157102913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).