N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide

C22H25ClN3O3+ — CID 2572355

IUPACN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
SMILESCOc1ccc2c(CC(=O)Nc3cc(Cl)ccc3N3CC[NH+](C)CC3)coc2c1
InChIInChI=1S/C22H24ClN3O3/c1-25-7-9-26(10-8-25)20-6-3-16(23)12-19(20)24-22(27)11-15-14-29-21-13-17(28-2)4-5-18(15)21/h3-6,12-14H,7-11H2,1-2H3,(H,24,27)/p+1
InChIKeyRTSRZMRQMPKYRA-UHFFFAOYSA-O
MW414.91 g/mol
LogP2.61
Rot. Bonds5

About N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide (PubChem CID 2572355) has the molecular formula C22H25ClN3O3+ and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
PubChem CID2572355
Molecular FormulaC22H25ClN3O3+
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
SMILESCOc1ccc2c(CC(=O)Nc3cc(Cl)ccc3N3CC[NH+](C)CC3)coc2c1
InChIInChI=1S/C22H24ClN3O3/c1-25-7-9-26(10-8-25)20-6-3-16(23)12-19(20)24-22(27)11-15-14-29-21-13-17(28-2)4-5-18(15)21/h3-6,12-14H,7-11H2,1-2H3,(H,24,27)/p+1
InChIKeyRTSRZMRQMPKYRA-UHFFFAOYSA-O
XLogP2.61
TPSA59.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methoxy-1-benzofuran-3-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 8011717
N-[(2,4-dichlorophenyl)methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2707238
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806049
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538727
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
CID 8933968
(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7551849
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 7491964
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 7551877
2-(6-methoxy-1-benzofuran-3-yl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 26065721
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 55336509
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 7534803

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide (CID 2572355) is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide is COc1ccc2c(CC(=O)Nc3cc(Cl)ccc3N3CC[NH+](C)CC3)coc2c1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
The InChIKey is RTSRZMRQMPKYRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN3O3/c1-25-7-9-26(10-8-25)20-6-3-16(23)12-19(20)24-22(27)11-15-14-29-21-13-17(28-2)4-5-18(15)21/h3-6,12-14H,7-11H2,1-2H3,(H,24,27)/p+1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide?
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide has a molecular weight of 414.91 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 2572355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).