5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide

C24H30ClN3O4 — CID 3931057

IUPAC5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCC(C)CC1
InChIInChI=1S/C24H30ClN3O4/c1-17-9-12-28(13-10-17)22-8-5-19(15-21(22)24(30)26-11-14-31-2)27-23(29)16-32-20-6-3-18(25)4-7-20/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyROUQQRXOERJCOK-UHFFFAOYSA-N
MW459.97 g/mol
LogP3.97
Rot. Bonds9

About 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide

5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide (PubChem CID 3931057) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

Compound Name5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
PubChem CID3931057
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCC(C)CC1
InChIInChI=1S/C24H30ClN3O4/c1-17-9-12-28(13-10-17)22-8-5-19(15-21(22)24(30)26-11-14-31-2)27-23(29)16-32-20-6-3-18(25)4-7-20/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyROUQQRXOERJCOK-UHFFFAOYSA-N
XLogP3.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 4579884
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 1066572
N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3951976
5-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3721229
N-(2-methoxyethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3899934
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-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 5188732
5-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 42757193
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 1063091
N-(2-methoxyethyl)-5-[(3-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3557772
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)benzamide
CID 4020156

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide?
The IUPAC name of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide (CID 3931057) is 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide.
What is the SMILES notation for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide?
The canonical SMILES for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide is COCCNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCC(C)CC1.
What is the InChIKey of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide?
The InChIKey is ROUQQRXOERJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-17-9-12-28(13-10-17)22-8-5-19(15-21(22)24(30)26-11-14-31-2)27-23(29)16-32-20-6-3-18(25)4-7-20/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide?
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 459.97 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 3931057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).