(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide

C26H31N3O4 — CID 56523077

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(OCC(N)=O)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H31N3O4/c1-2-16-29(22-14-17-28(18-15-22)26(32)21-6-4-3-5-7-21)25(31)13-10-20-8-11-23(12-9-20)33-19-24(27)30/h3-13,22H,2,14-19H2,1H3,(H2,27,30)/b13-10+
InChIKeyIJDVEPOBMCEYKC-JLHYYAGUSA-N
MW449.55 g/mol
LogP3.11
Rot. Bonds9

About (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide (PubChem CID 56523077) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide
PubChem CID56523077
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(OCC(N)=O)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H31N3O4/c1-2-16-29(22-14-17-28(18-15-22)26(32)21-6-4-3-5-7-21)25(31)13-10-20-8-11-23(12-9-20)33-19-24(27)30/h3-13,22H,2,14-19H2,1H3,(H2,27,30)/b13-10+
InChIKeyIJDVEPOBMCEYKC-JLHYYAGUSA-N
XLogP3.11
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.11
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-(4-aminocyclohexyl)-3-phenyl-N-propylprop-2-enamide
CID 79116877
4-[(1-benzoylpiperidin-4-yl)-propylcarbamoyl]benzoic acid
CID 119183312
2-[4-(4-phenylpiperazine-1-carbonyl)phenoxy]acetamide
CID 27671794
2-[4-(4-phenylmethoxypiperidine-1-carbonyl)phenoxy]acetamide
CID 51278709
2-[4-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy]acetamide
CID 119129466
3-phenyl-N-piperidin-3-yl-N-propylprop-2-enamide
CID 77002821
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 134060013
N-(1-benzoylpiperidin-4-yl)-2-methyl-N-propyloxolane-3-carboxamide
CID 136519865
N-(1-benzoylpiperidin-4-yl)-N-propylmorpholine-2-carboxamide
CID 119762655
(E)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566451
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 56811678

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide (CID 56523077) is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide is CCCN(C(=O)/C=C/c1ccc(OCC(N)=O)cc1)C1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide?
The InChIKey is IJDVEPOBMCEYKC-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-2-16-29(22-14-17-28(18-15-22)26(32)21-6-4-3-5-7-21)25(31)13-10-20-8-11-23(12-9-20)33-19-24(27)30/h3-13,22H,2,14-19H2,1H3,(H2,27,30)/b13-10+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide has a molecular weight of 449.55 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1-benzoylpiperidin-4-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 56523077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).