[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone

C22H28N4O3 — CID 2973637

IUPAC[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
SMILESCC(C)(C)CNc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O3/c1-22(2,3)16-23-19-15-18(9-10-20(19)26(28)29)24-11-13-25(14-12-24)21(27)17-7-5-4-6-8-17/h4-10,15,23H,11-14,16H2,1-3H3
InChIKeyMTHISACMMVTMHN-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.02
Rot. Bonds5

About [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone

[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone (PubChem CID 2973637) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
PubChem CID2973637
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
SMILESCC(C)(C)CNc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O3/c1-22(2,3)16-23-19-15-18(9-10-20(19)26(28)29)24-11-13-25(14-12-24)21(27)17-7-5-4-6-8-17/h4-10,15,23H,11-14,16H2,1-3H3
InChIKeyMTHISACMMVTMHN-UHFFFAOYSA-N
XLogP4.02
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
(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
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
CID 4240508
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone (CID 2973637) is [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone is CC(C)(C)CNc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is MTHISACMMVTMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)16-23-19-15-18(9-10-20(19)26(28)29)24-11-13-25(14-12-24)21(27)17-7-5-4-6-8-17/h4-10,15,23H,11-14,16H2,1-3H3.
What are the key properties of [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone?
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 396.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 2973637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).