5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide

C25H24ClN5O3 — CID 58653920

IUPAC5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)ccc1NCCc1ccncc1
InChIInChI=1S/C25H24ClN5O3/c1-28-24(32)16-34-23-12-18(14-27)2-3-19(23)15-31-25(33)21-13-20(26)4-5-22(21)30-11-8-17-6-9-29-10-7-17/h2-7,9-10,12-13,30H,8,11,15-16H2,1H3,(H,28,32)(H,31,33)
InChIKeyLWTIFTJDJJAIEZ-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.32
Rot. Bonds10

About 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide

5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide (PubChem CID 58653920) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide
PubChem CID58653920
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)ccc1NCCc1ccncc1
InChIInChI=1S/C25H24ClN5O3/c1-28-24(32)16-34-23-12-18(14-27)2-3-19(23)15-31-25(33)21-13-20(26)4-5-22(21)30-11-8-17-6-9-29-10-7-17/h2-7,9-10,12-13,30H,8,11,15-16H2,1H3,(H,28,32)(H,31,33)
InChIKeyLWTIFTJDJJAIEZ-UHFFFAOYSA-N
XLogP3.32
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide?
The IUPAC name of 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide (CID 58653920) is 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide?
The canonical SMILES for 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide is CNC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)ccc1NCCc1ccncc1.
What is the InChIKey of 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide?
The InChIKey is LWTIFTJDJJAIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-28-24(32)16-34-23-12-18(14-27)2-3-19(23)15-31-25(33)21-13-20(26)4-5-22(21)30-11-8-17-6-9-29-10-7-17/h2-7,9-10,12-13,30H,8,11,15-16H2,1H3,(H,28,32)(H,31,33).
What are the key properties of 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide?
5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide has a molecular weight of 477.95 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2-pyridin-4-ylethylamino)benzamide is sourced from PubChem (CID 58653920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).