(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone

C24H26N4O4 — CID 17088027

IUPAC(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1C
InChIInChI=1S/C24H26N4O4/c1-17-5-6-19(14-18(17)2)24(29)27-11-9-26(10-12-27)20-7-8-23(28(30)31)22(15-20)25-16-21-4-3-13-32-21/h3-8,13-15,25H,9-12,16H2,1-2H3
InChIKeyNKLDPMUXEZMXGM-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.38
Rot. Bonds6

About (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone (PubChem CID 17088027) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
PubChem CID17088027
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1C
InChIInChI=1S/C24H26N4O4/c1-17-5-6-19(14-18(17)2)24(29)27-11-9-26(10-12-27)20-7-8-23(28(30)31)22(15-20)25-16-21-4-3-13-32-21/h3-8,13-15,25H,9-12,16H2,1-2H3
InChIKeyNKLDPMUXEZMXGM-UHFFFAOYSA-N
XLogP4.38
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.38
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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Related Compounds

(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2901958
[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2925419
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 17370149
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone (CID 17088027) is (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The InChIKey is NKLDPMUXEZMXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-17-5-6-19(14-18(17)2)24(29)27-11-9-26(10-12-27)20-7-8-23(28(30)31)22(15-20)25-16-21-4-3-13-32-21/h3-8,13-15,25H,9-12,16H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone has a molecular weight of 434.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).