[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone

C20H21ClN4O6 — CID 78853002

IUPAC[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C20H21ClN4O6/c1-13-17(10-16(24(27)28)11-18(13)25(29)30)20(26)23-7-5-22(6-8-23)12-14-9-15(21)3-4-19(14)31-2/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyYCQYIBQFRNIMOL-UHFFFAOYSA-N
MW448.86 g/mol
LogP3.43
Rot. Bonds6

About [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone (PubChem CID 78853002) has the molecular formula C20H21ClN4O6 and a molecular weight of 448.86 g/mol. Its IUPAC name is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
PubChem CID78853002
Molecular FormulaC20H21ClN4O6
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C20H21ClN4O6/c1-13-17(10-16(24(27)28)11-18(13)25(29)30)20(26)23-7-5-22(6-8-23)12-14-9-15(21)3-4-19(14)31-2/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyYCQYIBQFRNIMOL-UHFFFAOYSA-N
XLogP3.43
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.43
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-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-1,2-oxazol-5-yl)methanone
CID 71984607
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 75430648
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55588569
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 55761314

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
The IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone (CID 78853002) is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
The canonical SMILES for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone is COc1ccc(Cl)cc1CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
The InChIKey is YCQYIBQFRNIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O6/c1-13-17(10-16(24(27)28)11-18(13)25(29)30)20(26)23-7-5-22(6-8-23)12-14-9-15(21)3-4-19(14)31-2/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone has a molecular weight of 448.86 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone is sourced from PubChem (CID 78853002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).