N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide

C19H25N5O3 — CID 25332109

IUPACN-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C19H25N5O3/c1-3-14(2)21-18(25)13-22-9-11-23(12-10-22)17-7-6-16(24(26)27)15-5-4-8-20-19(15)17/h4-8,14H,3,9-13H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyRBFLAWYRZOQZIK-AWEZNQCLSA-N
MW371.44 g/mol
LogP2.18
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide

N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide (PubChem CID 25332109) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
PubChem CID25332109
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C19H25N5O3/c1-3-14(2)21-18(25)13-22-9-11-23(12-10-22)17-7-6-16(24(26)27)15-5-4-8-20-19(15)17/h4-8,14H,3,9-13H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyRBFLAWYRZOQZIK-AWEZNQCLSA-N
XLogP2.18
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
CID 42949561
5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 46238560
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]phenol
CID 30746841
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
N-butyl-1-(5-nitroquinolin-8-yl)piperidine-3-carboxamide
CID 49431600
5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)
CID 46238557
2-[4-(benzo[f]quinoline-5-carbonyl)piperazin-1-yl]-N-butan-2-ylacetamide
CID 55762083

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide (CID 25332109) is N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide is CC[C@H](C)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide?
The InChIKey is RBFLAWYRZOQZIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-3-14(2)21-18(25)13-22-9-11-23(12-10-22)17-7-6-16(24(26)27)15-5-4-8-20-19(15)17/h4-8,14H,3,9-13H2,1-2H3,(H,21,25)/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 25332109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).