N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide

C16H23ClN4O3 — CID 46571527

IUPACN-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H23ClN4O3/c1-3-12(2)18-16(22)11-19-6-8-20(9-7-19)15-5-4-13(21(23)24)10-14(15)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,22)
InChIKeyCGRLDFMUMXMXAT-UHFFFAOYSA-N
MW354.84 g/mol
LogP2.28
Rot. Bonds6

About N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide

N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 46571527) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID46571527
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC NameN-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H23ClN4O3/c1-3-12(2)18-16(22)11-19-6-8-20(9-7-19)15-5-4-13(21(23)24)10-14(15)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,22)
InChIKeyCGRLDFMUMXMXAT-UHFFFAOYSA-N
XLogP2.28
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312898
N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
CID 86923612
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
CID 25332109
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine
CID 121004264
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
N-[(2R)-butan-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7467794

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide (CID 46571527) is N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is CGRLDFMUMXMXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3/c1-3-12(2)18-16(22)11-19-6-8-20(9-7-19)15-5-4-13(21(23)24)10-14(15)17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,22).
What are the key properties of N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide?
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 354.84 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 46571527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).