[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone

C19H26ClN3O4 — CID 126744704

IUPAC[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1c(CN2CCN(C(=O)C3CCOCC3)C(C)C2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H26ClN3O4/c1-13-11-21(5-6-22(13)19(24)15-3-7-27-8-4-15)12-16-9-17(20)10-18(14(16)2)23(25)26/h9-10,13,15H,3-8,11-12H2,1-2H3
InChIKeyFJQHVFWGPLIBBL-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.02
Rot. Bonds4

About [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone

[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 126744704) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID126744704
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1c(CN2CCN(C(=O)C3CCOCC3)C(C)C2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H26ClN3O4/c1-13-11-21(5-6-22(13)19(24)15-3-7-27-8-4-15)12-16-9-17(20)10-18(14(16)2)23(25)26/h9-10,13,15H,3-8,11-12H2,1-2H3
InChIKeyFJQHVFWGPLIBBL-UHFFFAOYSA-N
XLogP3.02
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone
CID 118544605
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile
CID 118541372
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 126744668
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide
CID 118544641
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118550238
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
CID 118544588
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 118550190
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone (CID 126744704) is [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone is Cc1c(CN2CCN(C(=O)C3CCOCC3)C(C)C2)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is FJQHVFWGPLIBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-13-11-21(5-6-22(13)19(24)15-3-7-27-8-4-15)12-16-9-17(20)10-18(14(16)2)23(25)26/h9-10,13,15H,3-8,11-12H2,1-2H3.
What are the key properties of [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone?
[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 395.89 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 126744704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).