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

C48H58Cl3N9O2 — CID 158859032

IUPACbenzoyl 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
SMILESCCN(C(C)C)C(C)C.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12.C[C@@H]1CNCCN1c1nnc(Cl)c2ccccc12.O=C(Cl)c1ccccc1
InChIInChI=1S/C20H19ClN4O.C13H15ClN4.C8H19N.C7H5ClO/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19;1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,14H,11-13H2,1H3;2-5,9,15H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H/t14-;9-;;/m11../s1
InChIKeyJAKPHHJNLHUBHN-PLYFLORXSA-N
MW899.41 g/mol
LogP9.91
Rot. Bonds7

About 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

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 (PubChem CID 158859032) has the molecular formula C48H58Cl3N9O2 and a molecular weight of 899.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzoyl 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
PubChem CID158859032
Molecular FormulaC48H58Cl3N9O2
Molecular Weight899.41 g/mol
Exact Mass897.38
IUPAC Namebenzoyl 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
SMILESCCN(C(C)C)C(C)C.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12.C[C@@H]1CNCCN1c1nnc(Cl)c2ccccc12.O=C(Cl)c1ccccc1
InChIInChI=1S/C20H19ClN4O.C13H15ClN4.C8H19N.C7H5ClO/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19;1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,14H,11-13H2,1H3;2-5,9,15H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H/t14-;9-;;/m11../s1
InChIKeyJAKPHHJNLHUBHN-PLYFLORXSA-N
XLogP9.91
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.41
LogP ≤ 59.91
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-[(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 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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(C)C)C(C)C.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12.C[C@@H]1CNCCN1c1nnc(Cl)c2ccccc12.O=C(Cl)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JAKPHHJNLHUBHN-PLYFLORXSA-N. The full InChI is InChI=1S/C20H19ClN4O.C13H15ClN4.C8H19N.C7H5ClO/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19;1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,14H,11-13H2,1H3;2-5,9,15H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H/t14-;9-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 899.41 g/mol, XLogP of 9.91, 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-[(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 is sourced from PubChem (CID 158859032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).