4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide

C17H25N5O4 — CID 36731145

IUPAC4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N5O4/c1-3-12(2)19-16(23)11-20-6-8-21(9-7-20)14-5-4-13(17(18)24)10-15(14)22(25)26/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,24)(H,19,23)/t12-/m1/s1
InChIKeyVTJHULKJTOSXQX-GFCCVEGCSA-N
MW363.42 g/mol
LogP0.73
Rot. Bonds7

About 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide

4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide (PubChem CID 36731145) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
PubChem CID36731145
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N5O4/c1-3-12(2)19-16(23)11-20-6-8-21(9-7-20)14-5-4-13(17(18)24)10-15(14)22(25)26/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,24)(H,19,23)/t12-/m1/s1
InChIKeyVTJHULKJTOSXQX-GFCCVEGCSA-N
XLogP0.73
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.73
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

N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
CID 25332109
4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 42949556
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 35784714
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
CID 24587962
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide (CID 36731145) is 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide is CC[C@@H](C)NC(=O)CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is VTJHULKJTOSXQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-3-12(2)19-16(23)11-20-6-8-21(9-7-20)14-5-4-13(17(18)24)10-15(14)22(25)26/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,18,24)(H,19,23)/t12-/m1/s1.
What are the key properties of 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 363.42 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 36731145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).