[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone

C21H24ClN3O6 — CID 24515622

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H24ClN3O6/c1-29-17-12-16(18(25(27)28)20(31-3)19(17)30-2)21(26)24-10-8-23(9-11-24)13-14-4-6-15(22)7-5-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyBJEPTODGUQKCOT-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.23
Rot. Bonds7

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (PubChem CID 24515622) has the molecular formula C21H24ClN3O6 and a molecular weight of 449.89 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
PubChem CID24515622
Molecular FormulaC21H24ClN3O6
Molecular Weight449.89 g/mol
Exact Mass449.14
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H24ClN3O6/c1-29-17-12-16(18(25(27)28)20(31-3)19(17)30-2)21(26)24-10-8-23(9-11-24)13-14-4-6-15(22)7-5-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyBJEPTODGUQKCOT-UHFFFAOYSA-N
XLogP3.23
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 46536275
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 19325526
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 51953699
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (CID 24515622) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The InChIKey is BJEPTODGUQKCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6/c1-29-17-12-16(18(25(27)28)20(31-3)19(17)30-2)21(26)24-10-8-23(9-11-24)13-14-4-6-15(22)7-5-14/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone has a molecular weight of 449.89 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 24515622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).