2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide

C31H36N2O5 — CID 171685191

IUPAC2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide
SMILESCCOc1ccc(CC(=O)Nc2ccc(C3CCN(C(=O)/C(C)=C/c4ccc(C)o4)CC3)cc2)cc1OC
InChIInChI=1S/C31H36N2O5/c1-5-37-28-13-7-23(19-29(28)36-4)20-30(34)32-26-10-8-24(9-11-26)25-14-16-33(17-15-25)31(35)21(2)18-27-12-6-22(3)38-27/h6-13,18-19,25H,5,14-17,20H2,1-4H3,(H,32,34)/b21-18+
InChIKeyLYPFCEFJZQCMNS-DYTRJAOYSA-N
MW516.64 g/mol
LogP5.99
Rot. Bonds9

About 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide

2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 171685191) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide
PubChem CID171685191
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide
SMILESCCOc1ccc(CC(=O)Nc2ccc(C3CCN(C(=O)/C(C)=C/c4ccc(C)o4)CC3)cc2)cc1OC
InChIInChI=1S/C31H36N2O5/c1-5-37-28-13-7-23(19-29(28)36-4)20-30(34)32-26-10-8-24(9-11-26)25-14-16-33(17-15-25)31(35)21(2)18-27-12-6-22(3)38-27/h6-13,18-19,25H,5,14-17,20H2,1-4H3,(H,32,34)/b21-18+
InChIKeyLYPFCEFJZQCMNS-DYTRJAOYSA-N
XLogP5.99
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-(2-methylindazole-5-carbonyl)piperidin-4-yl]phenyl]acetamide
CID 171684328
N-(4-ethoxy-3-methoxyphenyl)-5-methylfuran-2-carboxamide
CID 17439560
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
CID 171678318
N-[4-[1-(3-acetamido-4-methoxybenzoyl)piperidin-4-yl]phenyl]-2-(4-propan-2-ylphenyl)acetamide
CID 171683710
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)piperidin-1-yl]methanone
CID 70598788
N-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 171683445
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 108730938
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731203
(Z)-N-[4-[1-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperidin-4-yl]phenyl]-2-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171698576
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide (CID 171685191) is 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide is CCOc1ccc(CC(=O)Nc2ccc(C3CCN(C(=O)/C(C)=C/c4ccc(C)o4)CC3)cc2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is LYPFCEFJZQCMNS-DYTRJAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-5-37-28-13-7-23(19-29(28)36-4)20-30(34)32-26-10-8-24(9-11-26)25-14-16-33(17-15-25)31(35)21(2)18-27-12-6-22(3)38-27/h6-13,18-19,25H,5,14-17,20H2,1-4H3,(H,32,34)/b21-18+.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide?
2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 516.64 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-N-[4-[1-[(E)-2-methyl-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 171685191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).