[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

C19H20ClN3O3 — CID 19323545

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClN3O3/c1-14-5-6-16(12-18(14)23(25)26)19(24)22-9-7-21(8-10-22)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyXJKLCMBPFHDYFF-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.51
Rot. Bonds4

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 19323545) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID19323545
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClN3O3/c1-14-5-6-16(12-18(14)23(25)26)19(24)22-9-7-21(8-10-22)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyXJKLCMBPFHDYFF-UHFFFAOYSA-N
XLogP3.51
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
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

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16962419
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 31619646
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19403098
(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257047
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 19323545) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is XJKLCMBPFHDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-14-5-6-16(12-18(14)23(25)26)19(24)22-9-7-21(8-10-22)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 373.84 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 19323545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).