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

C23H23N5O3 — CID 2942941

IUPAC[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIInChI=1S/C23H23N5O3/c29-23(19-6-2-1-3-7-19)27-13-11-26(12-14-27)20-8-9-22(28(30)31)21(15-20)25-17-18-5-4-10-24-16-18/h1-10,15-16,25H,11-14,17H2
InChIKeyMHWWCURBGICTDQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.56
Rot. Bonds6

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

[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone (PubChem CID 2942941) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is [4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
PubChem CID2942941
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIInChI=1S/C23H23N5O3/c29-23(19-6-2-1-3-7-19)27-13-11-26(12-14-27)20-8-9-22(28(30)31)21(15-20)25-17-18-5-4-10-24-16-18/h1-10,15-16,25H,11-14,17H2
InChIKeyMHWWCURBGICTDQ-UHFFFAOYSA-N
XLogP3.56
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.56
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-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone (CID 2942941) is [4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1.
What is the InChIKey of [4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is MHWWCURBGICTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(19-6-2-1-3-7-19)27-13-11-26(12-14-27)20-8-9-22(28(30)31)21(15-20)25-17-18-5-4-10-24-16-18/h1-10,15-16,25H,11-14,17H2.
What are the key properties of [4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone?
[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 417.47 g/mol, XLogP of 3.56, 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-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 2942941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).