4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C19H27N5O4 — CID 71234571

IUPAC4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCN1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O4/c1-21-10-12-22(13-11-21)16-6-5-15(14-17(16)24(27)28)19(26)20-7-3-9-23-8-2-4-18(23)25/h5-6,14H,2-4,7-13H2,1H3,(H,20,26)
InChIKeyCDIBHJOXOPEYGO-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.09
Rot. Bonds7

About 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 71234571) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID71234571
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCN1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O4/c1-21-10-12-22(13-11-21)16-6-5-15(14-17(16)24(27)28)19(26)20-7-3-9-23-8-2-4-18(23)25/h5-6,14H,2-4,7-13H2,1H3,(H,20,26)
InChIKeyCDIBHJOXOPEYGO-UHFFFAOYSA-N
XLogP1.09
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 71236137
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 89394489
5-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 117091609
3-[(4-methylphenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-piperazin-1-ylbenzamide
CID 46333538
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 71234571) is 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is CN1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is CDIBHJOXOPEYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-21-10-12-22(13-11-21)16-6-5-15(14-17(16)24(27)28)19(26)20-7-3-9-23-8-2-4-18(23)25/h5-6,14H,2-4,7-13H2,1H3,(H,20,26).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 389.46 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 71234571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).