4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

C23H29N5O5 — CID 55376656

IUPAC4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N5O5/c1-17(29)25-10-12-27(13-11-25)19-7-6-18(15-20(19)28(31)32)23(30)24-16-21(22-5-4-14-33-22)26-8-2-3-9-26/h4-7,14-15,21H,2-3,8-13,16H2,1H3,(H,24,30)
InChIKeyMPCFSGHKDCYFSI-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.42
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (PubChem CID 55376656) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
PubChem CID55376656
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N5O5/c1-17(29)25-10-12-27(13-11-25)19-7-6-18(15-20(19)28(31)32)23(30)24-16-21(22-5-4-14-33-22)26-8-2-3-9-26/h4-7,14-15,21H,2-3,8-13,16H2,1H3,(H,24,30)
InChIKeyMPCFSGHKDCYFSI-UHFFFAOYSA-N
XLogP2.42
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
3,4-dichloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7972696
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 26834257
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
3,4-diethoxy-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4807732
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30878238
4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
4-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4877480

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (CID 55376656) is 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The InChIKey is MPCFSGHKDCYFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-17(29)25-10-12-27(13-11-25)19-7-6-18(15-20(19)28(31)32)23(30)24-16-21(22-5-4-14-33-22)26-8-2-3-9-26/h4-7,14-15,21H,2-3,8-13,16H2,1H3,(H,24,30).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide has a molecular weight of 455.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 55376656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).