(4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone

C18H19N3O4 — CID 2233604

IUPAC(4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C18H19N3O4/c1-19-10-12-20(13-11-19)18(22)14-2-6-16(7-3-14)25-17-8-4-15(5-9-17)21(23)24/h2-9H,10-13H2,1H3
InChIKeyCVTOTQYMVLHNAJ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.77
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone

(4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone (PubChem CID 2233604) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone
PubChem CID2233604
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C18H19N3O4/c1-19-10-12-20(13-11-19)18(22)14-2-6-16(7-3-14)25-17-8-4-15(5-9-17)21(23)24/h2-9H,10-13H2,1H3
InChIKeyCVTOTQYMVLHNAJ-UHFFFAOYSA-N
XLogP2.77
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-Benzyl-4-(4-ethoxybenzoyl)piperazine
CID 673609
1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
1-[4-(4-Nitrophenoxy)phenyl]ethanone
CID 238604
(4-Methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 722098
Morpholin-4-yl 2-(4-nitrophenoxy)phenyl ketone
CID 1251851
1-(4-Ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 2407509
4-methoxy-N-{2-[(2-nitrophenyl)amino]ethyl}benzamide
CID 2957272
4-methoxy-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2960624
N-(4-nitrophenyl)-4-propan-2-yloxybenzamide
CID 2984381
4-nitrophenyl N-benzoyl-beta-alaninate
CID 886851
4-methoxy-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966271
{4-[6-(Allyl-methyl-amino)-hexyloxy]-phenyl}-(4-nitro-phenyl)-methanone; hydrochloride
CID 11003804

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone (CID 2233604) is (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone is CN1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone?
The InChIKey is CVTOTQYMVLHNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19-10-12-20(13-11-19)18(22)14-2-6-16(7-3-14)25-17-8-4-15(5-9-17)21(23)24/h2-9H,10-13H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone has a molecular weight of 341.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-(4-nitrophenoxy)phenyl]methanone is sourced from PubChem (CID 2233604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).