1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C18H26N4O3 — CID 2919680

IUPAC1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C18H26N4O3/c1-18(2,3)17(23)21-10-8-20(9-11-21)14-6-7-16(22(24)25)15(12-14)19-13-4-5-13/h6-7,12-13,19H,4-5,8-11H2,1-3H3
InChIKeyWYGQSZJKQLNWFX-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 2919680) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID2919680
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C18H26N4O3/c1-18(2,3)17(23)21-10-8-20(9-11-21)14-6-7-16(22(24)25)15(12-14)19-13-4-5-13/h6-7,12-13,19H,4-5,8-11H2,1-3H3
InChIKeyWYGQSZJKQLNWFX-UHFFFAOYSA-N
XLogP2.86
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.86
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

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1-(4-Nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867076
N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2974347
2-Nitro-5-(1-piperazinyl)aniline
CID 602112
1-Acetyl-4-[4-fluoro-2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
CID 2881411
4-[3-(cyclopropylamino)-4-nitrophenyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 2925722
Cyclopropanecarboxylic acid {1-[(2-nitro-phenylcarbamoyl)-methyl]-piperidin-4-yl}-amide
CID 3220823
1-{4-[Ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl}piperidine-2,6-dione
CID 5204145
1-{4-[(2-Methoxyethyl)amino]-3-nitrophenyl}piperidine-2,6-dione
CID 15992452
Cambridge id 5931857
CID 2877232
N-[4-(dimethylamino)-2-nitrophenyl]acetamide
CID 4396139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 2919680) is 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1.
What is the InChIKey of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WYGQSZJKQLNWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-18(2,3)17(23)21-10-8-20(9-11-21)14-6-7-16(22(24)25)15(12-14)19-13-4-5-13/h6-7,12-13,19H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 346.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 2919680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).