benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone

C24H33ClN4O2 — CID 159736559

IUPACbenzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CNCCN1.O=C(Cl)c1ccccc1
InChIInChI=1S/C12H16N2O.C7H5ClO.C5H12N2/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;8-7(9)6-4-2-1-3-5-6;1-5-4-6-2-3-7-5/h2-6,10,13H,7-9H2,1H3;1-5H;5-7H,2-4H2,1H3/t10-;;5-/m1.1/s1
InChIKeyNBXKOIHFCUIBPT-PKNPUJBMSA-N
MW445.01 g/mol
LogP2.75
Rot. Bonds2

About benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone

benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 159736559) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Namebenzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID159736559
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC Namebenzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CNCCN1.O=C(Cl)c1ccccc1
InChIInChI=1S/C12H16N2O.C7H5ClO.C5H12N2/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;8-7(9)6-4-2-1-3-5-6;1-5-4-6-2-3-7-5/h2-6,10,13H,7-9H2,1H3;1-5H;5-7H,2-4H2,1H3/t10-;;5-/m1.1/s1
InChIKeyNBXKOIHFCUIBPT-PKNPUJBMSA-N
XLogP2.75
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;oxido formate
CID 159312725
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
CID 176515178
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone (CID 159736559) is benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1.C[C@@H]1CNCCN1.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is NBXKOIHFCUIBPT-PKNPUJBMSA-N. The full InChI is InChI=1S/C12H16N2O.C7H5ClO.C5H12N2/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;8-7(9)6-4-2-1-3-5-6;1-5-4-6-2-3-7-5/h2-6,10,13H,7-9H2,1H3;1-5H;5-7H,2-4H2,1H3/t10-;;5-/m1.1/s1.
What are the key properties of benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone?
benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 445.01 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 159736559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).