[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone

C18H18ClN3O3 — CID 7289674

IUPAC[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1C(=O)c1ccccc1
InChIInChI=1S/C18H18ClN3O3/c1-13-12-20(17-8-7-15(22(24)25)11-16(17)19)9-10-21(13)18(23)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyVELBZZSRJLLDKR-ZDUSSCGKSA-N
MW359.81 g/mol
LogP3.60
Rot. Bonds3

About [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone

[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 7289674) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
PubChem CID7289674
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1C(=O)c1ccccc1
InChIInChI=1S/C18H18ClN3O3/c1-13-12-20(17-8-7-15(22(24)25)11-16(17)19)9-10-21(13)18(23)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyVELBZZSRJLLDKR-ZDUSSCGKSA-N
XLogP3.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 11881636
(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 7319814
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone
CID 2919949
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 7083797
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone (CID 7289674) is [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone is C[C@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1C(=O)c1ccccc1.
What is the InChIKey of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is VELBZZSRJLLDKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-13-12-20(17-8-7-15(22(24)25)11-16(17)19)9-10-21(13)18(23)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone?
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 359.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 7289674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).