N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide

C23H30N4O4 — CID 27851017

IUPACN-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCCNC(=O)c2ccco2)CC1
InChIInChI=1S/C23H30N4O4/c1-17-6-3-7-18(2)22(17)25-20(28)16-26-11-13-27(14-12-26)21(29)9-4-10-24-23(30)19-8-5-15-31-19/h3,5-8,15H,4,9-14,16H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyPSVUULJVNLJIJG-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.19
Rot. Bonds8

About N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide

N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide (PubChem CID 27851017) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
PubChem CID27851017
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCCNC(=O)c2ccco2)CC1
InChIInChI=1S/C23H30N4O4/c1-17-6-3-7-18(2)22(17)25-20(28)16-26-11-13-27(14-12-26)21(29)9-4-10-24-23(30)19-8-5-15-31-19/h3,5-8,15H,4,9-14,16H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyPSVUULJVNLJIJG-UHFFFAOYSA-N
XLogP2.19
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9021563
N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 27859658
N-[5-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 31307900
N-(2-ethyl-6-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 8932507
N-[3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]propyl]furan-2-carboxamide
CID 27849332
N-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butyl]furan-2-carboxamide
CID 35349485
N-[4-(4-benzoylpiperazin-1-yl)-4-oxobutyl]furan-2-carboxamide
CID 39757861
N-[4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl]furan-2-carboxamide
CID 134045130
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 7535615
N-(2,6-dimethylphenyl)-2-[4-(3-oxo-3-piperazin-1-ylpropyl)piperazin-1-yl]acetamide
CID 120982303
N-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 24682710

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide (CID 27851017) is N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCCNC(=O)c2ccco2)CC1.
What is the InChIKey of N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is PSVUULJVNLJIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-17-6-3-7-18(2)22(17)25-20(28)16-26-11-13-27(14-12-26)21(29)9-4-10-24-23(30)19-8-5-15-31-19/h3,5-8,15H,4,9-14,16H2,1-2H3,(H,24,30)(H,25,28).
What are the key properties of N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide?
N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 27851017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).