N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide

C22H24N6O4 — CID 17370149

IUPACN-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1)c1cccnc1
InChIInChI=1S/C22H24N6O4/c29-22(17-3-1-7-23-14-17)25-16-26-8-10-27(11-9-26)18-5-6-21(28(30)31)20(13-18)24-15-19-4-2-12-32-19/h1-7,12-14,24H,8-11,15-16H2,(H,25,29)
InChIKeyNBQFAXZTSGAYCY-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.70
Rot. Bonds8

About N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide

N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 17370149) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
PubChem CID17370149
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC NameN-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1)c1cccnc1
InChIInChI=1S/C22H24N6O4/c29-22(17-3-1-7-23-14-17)25-16-26-8-10-27(11-9-26)18-5-6-21(28(30)31)20(13-18)24-15-19-4-2-12-32-19/h1-7,12-14,24H,8-11,15-16H2,(H,25,29)
InChIKeyNBQFAXZTSGAYCY-UHFFFAOYSA-N
XLogP2.70
TPSA116.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
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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Related Compounds

N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 2918860
(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2901958
(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17088027
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2925419
N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 1087305
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
N-(furan-2-ylmethyl)-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51245856
N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 4922685
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide (CID 17370149) is N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide is O=C(NCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1)c1cccnc1.
What is the InChIKey of N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is NBQFAXZTSGAYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c29-22(17-3-1-7-23-14-17)25-16-26-8-10-27(11-9-26)18-5-6-21(28(30)31)20(13-18)24-15-19-4-2-12-32-19/h1-7,12-14,24H,8-11,15-16H2,(H,25,29).
What are the key properties of N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 17370149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).