N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide

C21H24ClN3O3 — CID 86966141

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN(Cc1cccnc1)C(=O)CC1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3/c22-18-3-5-19(6-4-18)24-20(26)15-25(14-17-2-1-9-23-13-17)21(27)12-16-7-10-28-11-8-16/h1-6,9,13,16H,7-8,10-12,14-15H2,(H,24,26)
InChIKeyBAYCXGWXYKWIPI-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.52
Rot. Bonds7

About N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide

N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 86966141) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID86966141
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN(Cc1cccnc1)C(=O)CC1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3/c22-18-3-5-19(6-4-18)24-20(26)15-25(14-17-2-1-9-23-13-17)21(27)12-16-7-10-28-11-8-16/h1-6,9,13,16H,7-8,10-12,14-15H2,(H,24,26)
InChIKeyBAYCXGWXYKWIPI-UHFFFAOYSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-N'-cyclopropyl-N'-(pyridin-3-ylmethyl)oxamide
CID 75493389
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 113163640
N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
CID 168853730
2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 113163705
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 113163707
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113163672
N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 50971008
N-(3-chloro-4-fluorophenyl)-N'-[(5-oxopyrrolidin-2-yl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 75592718
N-(4-chlorophenyl)-2-(2-pyridin-3-ylethylcarbamoylamino)acetamide
CID 51091959
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
2-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide
CID 5065019
N-(4-morpholin-4-ylphenyl)-3-pyridin-3-ylpropanamide
CID 35147983

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 86966141) is N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide is O=C(CN(Cc1cccnc1)C(=O)CC1CCOCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is BAYCXGWXYKWIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-18-3-5-19(6-4-18)24-20(26)15-25(14-17-2-1-9-23-13-17)21(27)12-16-7-10-28-11-8-16/h1-6,9,13,16H,7-8,10-12,14-15H2,(H,24,26).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 401.89 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 86966141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).