(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C19H22N4O4 — CID 9226700

IUPAC(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4/c1-2-27-18-4-3-16(13-17(18)23(25)26)19(24)22-11-9-21(10-12-22)14-15-5-7-20-8-6-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyUIVQINVBIKPBHP-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.35
Rot. Bonds6

About (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 9226700) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID9226700
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4/c1-2-27-18-4-3-16(13-17(18)23(25)26)19(24)22-11-9-21(10-12-22)14-15-5-7-20-8-6-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyUIVQINVBIKPBHP-UHFFFAOYSA-N
XLogP2.35
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.35
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'}

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Related Compounds

1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 34986251
2-[4-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55683741
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 19327568
(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 39126866
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 75430648
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 9226700) is (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is CCOc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is UIVQINVBIKPBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-2-27-18-4-3-16(13-17(18)23(25)26)19(24)22-11-9-21(10-12-22)14-15-5-7-20-8-6-15/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 370.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9226700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).