N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide

C22H28N4O4 — CID 27859658

IUPACN-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C22H28N4O4/c1-16-5-3-6-18(17(16)2)24-20(27)15-25-10-12-26(13-11-25)21(28)8-9-23-22(29)19-7-4-14-30-19/h3-7,14H,8-13,15H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyHOHRQRNEJRZHLO-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.80
Rot. Bonds7

About N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide

N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide (PubChem CID 27859658) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
PubChem CID27859658
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C22H28N4O4/c1-16-5-3-6-18(17(16)2)24-20(27)15-25-10-12-26(13-11-25)21(28)8-9-23-22(29)19-7-4-14-30-19/h3-7,14H,8-13,15H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyHOHRQRNEJRZHLO-UHFFFAOYSA-N
XLogP1.80
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 27851017
N-[3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]propyl]furan-2-carboxamide
CID 27849332
N-[2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30396658
(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39440498
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9021563
N-(2,3-dimethylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetamide
CID 27859808
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-[4-(methylamino)butanoyl]piperazin-1-yl]acetamide;dihydrochloride
CID 119833595
N-(2,3-dimethylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 109030173
N-(2,3-dimethylphenyl)-2-[4-(3-pyridin-3-ylpropanoyl)piperazin-1-yl]acetamide
CID 27860014
2-[4-(7-aminoheptanoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 119833586
N-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]furan-2-carboxamide
CID 43044219

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide (CID 27859658) is N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide is Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccco3)CC2)c1C.
What is the InChIKey of N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is HOHRQRNEJRZHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16-5-3-6-18(17(16)2)24-20(27)15-25-10-12-26(13-11-25)21(28)8-9-23-22(29)19-7-4-14-30-19/h3-7,14H,8-13,15H2,1-2H3,(H,23,29)(H,24,27).
What are the key properties of N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide?
N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 27859658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).