4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide

C17H23N5O4 — CID 24587962

IUPAC4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
SMILESCC(C(=O)NC1CC1)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N5O4/c1-11(17(24)19-13-3-4-13)20-6-8-21(9-7-20)14-5-2-12(16(18)23)10-15(14)22(25)26/h2,5,10-11,13H,3-4,6-9H2,1H3,(H2,18,23)(H,19,24)
InChIKeyUYBYRJKVWMGTNF-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.48
Rot. Bonds6

About 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide

4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide (PubChem CID 24587962) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
PubChem CID24587962
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
SMILESCC(C(=O)NC1CC1)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N5O4/c1-11(17(24)19-13-3-4-13)20-6-8-21(9-7-20)14-5-2-12(16(18)23)10-15(14)22(25)26/h2,5,10-11,13H,3-4,6-9H2,1H3,(H2,18,23)(H,19,24)
InChIKeyUYBYRJKVWMGTNF-UHFFFAOYSA-N
XLogP0.48
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
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-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133287671
N-cyclopropyl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]propanamide
CID 24587949
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide (CID 24587962) is 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide is CC(C(=O)NC1CC1)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is UYBYRJKVWMGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-11(17(24)19-13-3-4-13)20-6-8-21(9-7-20)14-5-2-12(16(18)23)10-15(14)22(25)26/h2,5,10-11,13H,3-4,6-9H2,1H3,(H2,18,23)(H,19,24).
What are the key properties of 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide?
4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 361.40 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 24587962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).