N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide

C23H24N4O4 — CID 7162631

IUPACN-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24N4O4/c28-23(18-6-4-9-20(16-18)27(29)30)24-17-21(22-10-5-15-31-22)26-13-11-25(12-14-26)19-7-2-1-3-8-19/h1-10,15-16,21H,11-14,17H2,(H,24,28)/t21-/m0/s1
InChIKeyODNIOBJJKQDIJX-NRFANRHFSA-N
MW420.47 g/mol
LogP3.48
Rot. Bonds7

About N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide

N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide (PubChem CID 7162631) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide
PubChem CID7162631
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24N4O4/c28-23(18-6-4-9-20(16-18)27(29)30)24-17-21(22-10-5-15-31-22)26-13-11-25(12-14-26)19-7-2-1-3-8-19/h1-10,15-16,21H,11-14,17H2,(H,24,28)/t21-/m0/s1
InChIKeyODNIOBJJKQDIJX-NRFANRHFSA-N
XLogP3.48
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.48
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

N-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 7217179
N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46522286
N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 41234708
N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]furan-2-carboxamide
CID 7162743
N-[(2R)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 7162721
N-ethyl-N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 7162711
N-[2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 16809791
N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 16810004
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985069
N-[2-(furan-2-yl)-2-methoxyethyl]-3-nitrobenzamide
CID 121145495
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide (CID 7162631) is N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide is O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide?
The InChIKey is ODNIOBJJKQDIJX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N4O4/c28-23(18-6-4-9-20(16-18)27(29)30)24-17-21(22-10-5-15-31-22)26-13-11-25(12-14-26)19-7-2-1-3-8-19/h1-10,15-16,21H,11-14,17H2,(H,24,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide?
N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide has a molecular weight of 420.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 7162631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).