2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide

C21H23Cl2N3O3 — CID 70339796

IUPAC2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(Cl)ccc2N(C(C)=O)N2CCCC2)cc1Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-14(27)26(25-9-3-4-10-25)19-7-6-16(22)12-17(19)21(28)24-13-15-5-8-20(29-2)18(23)11-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,28)
InChIKeyKEPLPBQLTDFRSE-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.30
Rot. Bonds6

About 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide

2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide (PubChem CID 70339796) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide
PubChem CID70339796
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(Cl)ccc2N(C(C)=O)N2CCCC2)cc1Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-14(27)26(25-9-3-4-10-25)19-7-6-16(22)12-17(19)21(28)24-13-15-5-8-20(29-2)18(23)11-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,28)
InChIKeyKEPLPBQLTDFRSE-UHFFFAOYSA-N
XLogP4.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide (CID 70339796) is 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2cc(Cl)ccc2N(C(C)=O)N2CCCC2)cc1Cl.
What is the InChIKey of 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide?
The InChIKey is KEPLPBQLTDFRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-14(27)26(25-9-3-4-10-25)19-7-6-16(22)12-17(19)21(28)24-13-15-5-8-20(29-2)18(23)11-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,28).
What are the key properties of 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide?
2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide has a molecular weight of 436.34 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(pyrrolidin-1-yl)amino]-5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 70339796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).