N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

C25H31N3O3 — CID 42757196

IUPACN-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCC(C)CC1
InChIInChI=1S/C25H31N3O3/c1-19-12-15-28(16-13-19)23-10-9-21(18-22(23)25(30)26-14-17-31-2)27-24(29)11-8-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H,26,30)(H,27,29)/b11-8+
InChIKeyGTWPQIQCVHTKKR-DHZHZOJOSA-N
MW421.54 g/mol
LogP3.95
Rot. Bonds8

About N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide (PubChem CID 42757196) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
PubChem CID42757196
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCC(C)CC1
InChIInChI=1S/C25H31N3O3/c1-19-12-15-28(16-13-19)23-10-9-21(18-22(23)25(30)26-14-17-31-2)27-24(29)11-8-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H,26,30)(H,27,29)/b11-8+
InChIKeyGTWPQIQCVHTKKR-DHZHZOJOSA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-(3-phenylprop-2-enoylamino)benzamide
CID 5234942
N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 4579884
5-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3721229
5-(decanoylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 5202151
5-(heptanoylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3296405
5-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 42757193
N-(2-methoxyethyl)-5-[(3-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3557772
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 5188732
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)benzamide
CID 3987638
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(nonanoylamino)benzamide
CID 4693028
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)benzamide
CID 4020156
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide
CID 3948470

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
The IUPAC name of N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide (CID 42757196) is N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide is COCCNC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCC(C)CC1.
What is the InChIKey of N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
The InChIKey is GTWPQIQCVHTKKR-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-19-12-15-28(16-13-19)23-10-9-21(18-22(23)25(30)26-14-17-31-2)27-24(29)11-8-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H,26,30)(H,27,29)/b11-8+.
What are the key properties of N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide has a molecular weight of 421.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 42757196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).