[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

C28H32N4O6 — CID 3659619

IUPAC[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1
InChIInChI=1S/C28H32N4O6/c1-36-23-8-5-21(6-9-23)28(33)31-16-14-30(15-17-31)22-7-10-25(32(34)35)24(19-22)29-13-12-20-4-11-26(37-2)27(18-20)38-3/h4-11,18-19,29H,12-17H2,1-3H3
InChIKeyWTDAXWUPWALGAO-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.24
Rot. Bonds10

About [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 3659619) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID3659619
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Name[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1
InChIInChI=1S/C28H32N4O6/c1-36-23-8-5-21(6-9-23)28(33)31-16-14-30(15-17-31)22-7-10-25(32(34)35)24(19-22)29-13-12-20-4-11-26(37-2)27(18-20)38-3/h4-11,18-19,29H,12-17H2,1-3H3
InChIKeyWTDAXWUPWALGAO-UHFFFAOYSA-N
XLogP4.24
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 3659619) is [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1.
What is the InChIKey of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is WTDAXWUPWALGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-36-23-8-5-21(6-9-23)28(33)31-16-14-30(15-17-31)22-7-10-25(32(34)35)24(19-22)29-13-12-20-4-11-26(37-2)27(18-20)38-3/h4-11,18-19,29H,12-17H2,1-3H3.
What are the key properties of [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 520.59 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3659619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).