3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one

C19H21ClN3O3+ — CID 2427527

IUPAC3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CC[NH+]1CCN(c2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClN3O3/c20-17-3-1-2-4-18(17)22-13-11-21(12-14-22)10-9-19(24)15-5-7-16(8-6-15)23(25)26/h1-8H,9-14H2/p+1
InChIKeyPPHNPXNBZCYMOU-UHFFFAOYSA-O
MW374.85 g/mol
LogP2.23
Rot. Bonds6

About 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one

3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one (PubChem CID 2427527) has the molecular formula C19H21ClN3O3+ and a molecular weight of 374.85 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one
PubChem CID2427527
Molecular FormulaC19H21ClN3O3+
Molecular Weight374.85 g/mol
Exact Mass374.13
IUPAC Name3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CC[NH+]1CCN(c2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClN3O3/c20-17-3-1-2-4-18(17)22-13-11-21(12-14-22)10-9-19(24)15-5-7-16(8-6-15)23(25)26/h1-8H,9-14H2/p+1
InChIKeyPPHNPXNBZCYMOU-UHFFFAOYSA-O
XLogP2.23
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
CID 7491934
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide
CID 8704618
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 11109325
N-(2-chlorophenyl)-3-(4-nitrophenyl)-3-oxopropanamide
CID 688188
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one (CID 2427527) is 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one is O=C(CC[NH+]1CCN(c2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one?
The InChIKey is PPHNPXNBZCYMOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN3O3/c20-17-3-1-2-4-18(17)22-13-11-21(12-14-22)10-9-19(24)15-5-7-16(8-6-15)23(25)26/h1-8H,9-14H2/p+1.
What are the key properties of 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one?
3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one has a molecular weight of 374.85 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 2427527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).