[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone

C20H23ClN4O3 — CID 9272802

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)CC1
InChIInChI=1S/C20H23ClN4O3/c1-14-4-5-15(21)12-19(14)23-8-10-24(11-9-23)20(26)17-13-16(25(27)28)6-7-18(17)22(2)3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyGDXAMJTZCVTDSG-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.59
Rot. Bonds4

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone (PubChem CID 9272802) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
PubChem CID9272802
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)CC1
InChIInChI=1S/C20H23ClN4O3/c1-14-4-5-15(21)12-19(14)23-8-10-24(11-9-23)20(26)17-13-16(25(27)28)6-7-18(17)22(2)3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyGDXAMJTZCVTDSG-UHFFFAOYSA-N
XLogP3.59
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 29228566
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
N-[2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1019161
[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 31828722
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
CID 20864755
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 38445815

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone (CID 9272802) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
The InChIKey is GDXAMJTZCVTDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-14-4-5-15(21)12-19(14)23-8-10-24(11-9-23)20(26)17-13-16(25(27)28)6-7-18(17)22(2)3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone has a molecular weight of 402.88 g/mol, XLogP of 3.59, 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-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone is sourced from PubChem (CID 9272802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).