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

C24H30N4O4 — CID 39440498

IUPAC(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)/C=C/c3ccco3)CC2)c1C
InChIInChI=1S/C24H30N4O4/c1-18-5-3-7-21(19(18)2)26-23(30)17-27-12-14-28(15-13-27)24(31)10-11-25-22(29)9-8-20-6-4-16-32-20/h3-9,16H,10-15,17H2,1-2H3,(H,25,29)(H,26,30)/b9-8+
InChIKeyUJUHKVYOBISHNT-CMDGGOBGSA-N
MW438.53 g/mol
LogP2.20
Rot. Bonds8

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

(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 39440498) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID39440498
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)/C=C/c3ccco3)CC2)c1C
InChIInChI=1S/C24H30N4O4/c1-18-5-3-7-21(19(18)2)26-23(30)17-27-12-14-28(15-13-27)24(31)10-11-25-22(29)9-8-20-6-4-16-32-20/h3-9,16H,10-15,17H2,1-2H3,(H,25,29)(H,26,30)/b9-8+
InChIKeyUJUHKVYOBISHNT-CMDGGOBGSA-N
XLogP2.20
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 27859658
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 25493927
N-(2,3-dimethylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetamide
CID 27859808
N-[2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30396658
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
2-[4-(7-aminoheptanoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 119833586
(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39471393
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9435279
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
N-[3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]propyl]furan-2-carboxamide
CID 27849332
N-(2,3-dimethylphenyl)-2-[4-(3-pyridin-3-ylpropanoyl)piperazin-1-yl]acetamide
CID 27860014

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide (CID 39440498) is (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide is Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)/C=C/c3ccco3)CC2)c1C.
What is the InChIKey of (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is UJUHKVYOBISHNT-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-18-5-3-7-21(19(18)2)26-23(30)17-27-12-14-28(15-13-27)24(31)10-11-25-22(29)9-8-20-6-4-16-32-20/h3-9,16H,10-15,17H2,1-2H3,(H,25,29)(H,26,30)/b9-8+.
What are the key properties of (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 39440498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).