4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

C23H29N5O4 — CID 30041128

IUPAC4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H29N5O4/c1-17(2)25-23(30)19-8-9-20(21(14-19)28(31)32)27-12-10-26(11-13-27)16-22(29)24-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyARXCLPFHICPNHW-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.17
Rot. Bonds8

About 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 30041128) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID30041128
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H29N5O4/c1-17(2)25-23(30)19-8-9-20(21(14-19)28(31)32)27-12-10-26(11-13-27)16-22(29)24-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyARXCLPFHICPNHW-UHFFFAOYSA-N
XLogP2.17
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.17
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-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 40930001
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 30041128) is 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is ARXCLPFHICPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-17(2)25-23(30)19-8-9-20(21(14-19)28(31)32)27-12-10-26(11-13-27)16-22(29)24-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 30041128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).