[4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone

C22H26N4O4 — CID 2974173

IUPAC[4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIInChI=1S/C22H26N4O4/c27-22(17-5-2-1-3-6-17)25-12-10-24(11-13-25)18-8-9-21(26(28)29)20(15-18)23-16-19-7-4-14-30-19/h1-3,5-6,8-9,15,19,23H,4,7,10-14,16H2
InChIKeyGKJWJOQYPGHZCO-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.15
Rot. Bonds6

About [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone

[4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone (PubChem CID 2974173) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
PubChem CID2974173
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIInChI=1S/C22H26N4O4/c27-22(17-5-2-1-3-6-17)25-12-10-24(11-13-25)18-8-9-21(26(28)29)20(15-18)23-16-19-7-4-14-30-19/h1-3,5-6,8-9,15,19,23H,4,7,10-14,16H2
InChIKeyGKJWJOQYPGHZCO-UHFFFAOYSA-N
XLogP3.15
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone (CID 2974173) is [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1.
What is the InChIKey of [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is GKJWJOQYPGHZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-22(17-5-2-1-3-6-17)25-12-10-24(11-13-25)18-8-9-21(26(28)29)20(15-18)23-16-19-7-4-14-30-19/h1-3,5-6,8-9,15,19,23H,4,7,10-14,16H2.
What are the key properties of [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
[4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 410.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-nitro-3-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 2974173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).