(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone

C22H25ClN4O4 — CID 2969436

IUPAC(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-16-2-3-17(14-19(16)23)22(28)26-8-6-24(7-9-26)18-4-5-20(27(29)30)21(15-18)25-10-12-31-13-11-25/h2-5,14-15H,6-13H2,1H3
InChIKeyWYQTUITUOROUJV-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.36
Rot. Bonds4

About (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone

(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2969436) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2969436
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-16-2-3-17(14-19(16)23)22(28)26-8-6-24(7-9-26)18-4-5-20(27(29)30)21(15-18)25-10-12-31-13-11-25/h2-5,14-15H,6-13H2,1H3
InChIKeyWYQTUITUOROUJV-UHFFFAOYSA-N
XLogP3.36
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
CID 90160960
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone (CID 2969436) is (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WYQTUITUOROUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-16-2-3-17(14-19(16)23)22(28)26-8-6-24(7-9-26)18-4-5-20(27(29)30)21(15-18)25-10-12-31-13-11-25/h2-5,14-15H,6-13H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 444.92 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2969436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).