5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide

C22H28ClN3O3 — CID 70913211

IUPAC5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H28ClN3O3/c1-4-26(17-6-9-29-10-7-17)20-12-16(23)11-18(15(20)3)21(27)25-13-19-14(2)5-8-24-22(19)28/h5,8,11-12,17H,4,6-7,9-10,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyBLMJHGTVAAFFQJ-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.58
Rot. Bonds6

About 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide

5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide (PubChem CID 70913211) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
PubChem CID70913211
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H28ClN3O3/c1-4-26(17-6-9-29-10-7-17)20-12-16(23)11-18(15(20)3)21(27)25-13-19-14(2)5-8-24-22(19)28/h5,8,11-12,17H,4,6-7,9-10,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyBLMJHGTVAAFFQJ-UHFFFAOYSA-N
XLogP3.58
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?
The IUPAC name of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide (CID 70913211) is 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide.
What is the SMILES notation for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?
The canonical SMILES for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?
The InChIKey is BLMJHGTVAAFFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-4-26(17-6-9-29-10-7-17)20-12-16(23)11-18(15(20)3)21(27)25-13-19-14(2)5-8-24-22(19)28/h5,8,11-12,17H,4,6-7,9-10,13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide?
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide has a molecular weight of 417.94 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide is sourced from PubChem (CID 70913211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).