N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide

C19H23N4O5+ — CID 7441478

IUPACN-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide
SMILESO=C(C[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccco1
InChIInChI=1S/C19H22N4O5/c24-18(20-12-17-2-1-11-28-17)13-22-9-7-15(8-10-22)21-19(25)14-3-5-16(6-4-14)23(26)27/h1-6,11,15H,7-10,12-13H2,(H,20,24)(H,21,25)/p+1
InChIKeyGMKHWLGMRCNATI-UHFFFAOYSA-O
MW387.42 g/mol
LogP0.28
Rot. Bonds7

About N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide

N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide (PubChem CID 7441478) has the molecular formula C19H23N4O5+ and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide
PubChem CID7441478
Molecular FormulaC19H23N4O5+
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC NameN-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide
SMILESO=C(C[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccco1
InChIInChI=1S/C19H22N4O5/c24-18(20-12-17-2-1-11-28-17)13-22-9-7-15(8-10-22)21-19(25)14-3-5-16(6-4-14)23(26)27/h1-6,11,15H,7-10,12-13H2,(H,20,24)(H,21,25)/p+1
InChIKeyGMKHWLGMRCNATI-UHFFFAOYSA-O
XLogP0.28
TPSA118.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclopropyl-4-[[furan-2-ylmethyl-[(4-nitrophenyl)methyl]amino]methyl]benzamide
CID 33216162
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 35987408
N'-(furan-2-ylmethyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]oxamide
CID 7237865
N-cyclododecyl-4-nitrobenzamide
CID 19168070
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 9223461
2-(cyclohexylcarbamoylamino)-N-(furan-2-ylmethyl)acetamide
CID 47013398
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 24504883
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9286763
5-N-cyclopentyl-3-N-(furan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109102679
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225
N-cyclohexyl-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 54831186
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide (CID 7441478) is N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide is O=C(C[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccco1.
What is the InChIKey of N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide?
The InChIKey is GMKHWLGMRCNATI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O5/c24-18(20-12-17-2-1-11-28-17)13-22-9-7-15(8-10-22)21-19(25)14-3-5-16(6-4-14)23(26)27/h1-6,11,15H,7-10,12-13H2,(H,20,24)(H,21,25)/p+1.
What are the key properties of N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide?
N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide has a molecular weight of 387.42 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 7441478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).