N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

C21H27N4O4+ — CID 9163568

IUPACN-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CNC(=O)CNC(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H26N4O4/c1-16-4-2-5-17(12-16)15-24-7-9-25(10-8-24)20(27)14-22-19(26)13-23-21(28)18-6-3-11-29-18/h2-6,11-12H,7-10,13-15H2,1H3,(H,22,26)(H,23,28)/p+1
InChIKeyBXDFMZGENRBCKF-UHFFFAOYSA-O
MW399.47 g/mol
LogP-0.64
Rot. Bonds7

About N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 9163568) has the molecular formula C21H27N4O4+ and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
PubChem CID9163568
Molecular FormulaC21H27N4O4+
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC NameN-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CNC(=O)CNC(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H26N4O4/c1-16-4-2-5-17(12-16)15-24-7-9-25(10-8-24)20(27)14-22-19(26)13-23-21(28)18-6-3-11-29-18/h2-6,11-12H,7-10,13-15H2,1H3,(H,22,26)(H,23,28)/p+1
InChIKeyBXDFMZGENRBCKF-UHFFFAOYSA-O
XLogP-0.64
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide with MolForge

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Related Compounds

3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
CID 9021245
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 6461144
methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8810437
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9021563
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9238370
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 7535615
[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558610
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9163541
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 9163568) is N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is Cc1cccc(C[NH+]2CCN(C(=O)CNC(=O)CNC(=O)c3ccco3)CC2)c1.
What is the InChIKey of N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is BXDFMZGENRBCKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O4/c1-16-4-2-5-17(12-16)15-24-7-9-25(10-8-24)20(27)14-22-19(26)13-23-21(28)18-6-3-11-29-18/h2-6,11-12H,7-10,13-15H2,1H3,(H,22,26)(H,23,28)/p+1.
What are the key properties of N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide?
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of -0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 9163568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).