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

C20H25ClN3O2+ — CID 7551877

IUPACN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-15-4-3-5-17(12-15)26-14-20(25)22-18-13-16(21)6-7-19(18)24-10-8-23(2)9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)/p+1
InChIKeyPVXWCJLQNNCCCA-UHFFFAOYSA-O
MW374.89 g/mol
LogP2.00
Rot. Bonds5

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

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide (PubChem CID 7551877) has the molecular formula C20H25ClN3O2+ and a molecular weight of 374.89 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide
PubChem CID7551877
Molecular FormulaC20H25ClN3O2+
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-15-4-3-5-17(12-15)26-14-20(25)22-18-13-16(21)6-7-19(18)24-10-8-23(2)9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)/p+1
InChIKeyPVXWCJLQNNCCCA-UHFFFAOYSA-O
XLogP2.00
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
CID 8933968
3-[[2-(3-methylphenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 75413856
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 17066174
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 2452642
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 2670259
N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 43914288
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(4-chlorophenoxy)acetamide
CID 4665478
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7092448
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 1094305
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 18082342
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-(4-propanoylphenoxy)acetamide
CID 7551811

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide (CID 7551877) is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is PVXWCJLQNNCCCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O2/c1-15-4-3-5-17(12-15)26-14-20(25)22-18-13-16(21)6-7-19(18)24-10-8-23(2)9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)/p+1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide?
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 374.89 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 7551877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).