(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone

C21H26N4O4 — CID 2975856

IUPAC(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESCCNc1cc(N2CCN(C(=O)c3ccc(OCC)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O4/c1-3-22-19-15-17(7-10-20(19)25(27)28)23-11-13-24(14-12-23)21(26)16-5-8-18(9-6-16)29-4-2/h5-10,15,22H,3-4,11-14H2,1-2H3
InChIKeyJYRXAKHOPWDZJZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.39
Rot. Bonds7

About (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone

(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone (PubChem CID 2975856) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
PubChem CID2975856
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESCCNc1cc(N2CCN(C(=O)c3ccc(OCC)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O4/c1-3-22-19-15-17(7-10-20(19)25(27)28)23-11-13-24(14-12-23)21(26)16-5-8-18(9-6-16)29-4-2/h5-10,15,22H,3-4,11-14H2,1-2H3
InChIKeyJYRXAKHOPWDZJZ-UHFFFAOYSA-N
XLogP3.39
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.39
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-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2980715
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone (CID 2975856) is (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone is CCNc1cc(N2CCN(C(=O)c3ccc(OCC)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The InChIKey is JYRXAKHOPWDZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-22-19-15-17(7-10-20(19)25(27)28)23-11-13-24(14-12-23)21(26)16-5-8-18(9-6-16)29-4-2/h5-10,15,22H,3-4,11-14H2,1-2H3.
What are the key properties of (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone has a molecular weight of 398.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2975856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).