(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C25H26ClN3O2 — CID 17335729

IUPAC(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C25H26ClN3O2/c1-2-28-15-17-29(18-16-28)25-21(26)9-6-10-22(25)27-24(30)14-12-20-11-13-23(31-20)19-7-4-3-5-8-19/h3-14H,2,15-18H2,1H3,(H,27,30)/b14-12+
InChIKeyPDFOEYLATMNPOZ-WYMLVPIESA-N
MW435.96 g/mol
LogP5.39
Rot. Bonds6

About (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17335729) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17335729
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C25H26ClN3O2/c1-2-28-15-17-29(18-16-28)25-21(26)9-6-10-22(25)27-24(30)14-12-20-11-13-23(31-20)19-7-4-3-5-8-19/h3-14H,2,15-18H2,1H3,(H,27,30)/b14-12+
InChIKeyPDFOEYLATMNPOZ-WYMLVPIESA-N
XLogP5.39
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4997463
(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17066273
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 3989552
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111967
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 4619915
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 5213193
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274686
(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17018332
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]butanamide
CID 952456
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 45051055
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 4238974

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17335729) is (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is CCN1CCN(c2c(Cl)cccc2NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1.
What is the InChIKey of (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is PDFOEYLATMNPOZ-WYMLVPIESA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-2-28-15-17-29(18-16-28)25-21(26)9-6-10-22(25)27-24(30)14-12-20-11-13-23(31-20)19-7-4-3-5-8-19/h3-14H,2,15-18H2,1H3,(H,27,30)/b14-12+.
What are the key properties of (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 435.96 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17335729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).