(E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one

C20H24N2O2 — CID 132591002

IUPAC(E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1cc(N)ccc1-c1ccc(/C=C/C(=O)N2CCCC(C)C2)o1
InChIInChI=1S/C20H24N2O2/c1-14-4-3-11-22(13-14)20(23)10-7-17-6-9-19(24-17)18-8-5-16(21)12-15(18)2/h5-10,12,14H,3-4,11,13,21H2,1-2H3/b10-7+
InChIKeyYTSRWXZVDHWSHF-JXMROGBWSA-N
MW324.42 g/mol
LogP4.11
Rot. Bonds3

About (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 132591002) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID132591002
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1cc(N)ccc1-c1ccc(/C=C/C(=O)N2CCCC(C)C2)o1
InChIInChI=1S/C20H24N2O2/c1-14-4-3-11-22(13-14)20(23)10-7-17-6-9-19(24-17)18-8-5-16(21)12-15(18)2/h5-10,12,14H,3-4,11,13,21H2,1-2H3/b10-7+
InChIKeyYTSRWXZVDHWSHF-JXMROGBWSA-N
XLogP4.11
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)piperidine
CID 5889461
N-(3,4-dimethylphenyl)-3-(5-ethylfuran-2-yl)propanamide
CID 938834
2-[4-[5-[4-(Diaminomethylideneamino)-2-methylphenyl]furan-2-yl]-3-methylphenyl]guanidine
CID 487974
N,N-dimethyl-2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]benzamide
CID 91808517
N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide
CID 91808519
N,N-dimethyl-2-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]acetamide
CID 91808606
N-ethyl-N-methyl-2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]benzamide
CID 91808608
N-methyl-3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide
CID 91808644
3-[2-[1-[4-(5-Methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide
CID 91808645
N,N-dimethyl-3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]propanamide
CID 91808646
3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide
CID 91808647
N-(3,4-dimethylphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 2146362

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one (CID 132591002) is (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one is Cc1cc(N)ccc1-c1ccc(/C=C/C(=O)N2CCCC(C)C2)o1.
What is the InChIKey of (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is YTSRWXZVDHWSHF-JXMROGBWSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-14-4-3-11-22(13-14)20(23)10-7-17-6-9-19(24-17)18-8-5-16(21)12-15(18)2/h5-10,12,14H,3-4,11,13,21H2,1-2H3/b10-7+.
What are the key properties of (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 324.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-amino-2-methylphenyl)furan-2-yl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 132591002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).