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

C26H29ClN3O2+ — CID 7105914

IUPACN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H28ClN3O2/c1-20-17-24(11-12-25(20)27)32-19-26(31)28-22-7-9-23(10-8-22)30-15-13-29(14-16-30)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,31)/p+1
InChIKeyOSBCKVWSHVNSJA-UHFFFAOYSA-O
MW450.99 g/mol
LogP3.57
Rot. Bonds7

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

N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide (PubChem CID 7105914) has the molecular formula C26H29ClN3O2+ and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
PubChem CID7105914
Molecular FormulaC26H29ClN3O2+
Molecular Weight450.99 g/mol
Exact Mass450.19
IUPAC NameN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H28ClN3O2/c1-20-17-24(11-12-25(20)27)32-19-26(31)28-22-7-9-23(10-8-22)30-15-13-29(14-16-30)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,31)/p+1
InChIKeyOSBCKVWSHVNSJA-UHFFFAOYSA-O
XLogP3.57
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 17358425
2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide
CID 17358546
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
2-(4-chloro-3-methylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 2197171
2-(4-chloro-3-methylphenoxy)-N-(4-ethylphenyl)acetamide
CID 841196
(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
2-(4-chloro-3-methylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4942951
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
2-(4-chloro-3-methylphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127202
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide (CID 7105914) is N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide is Cc1cc(OCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)ccc1Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The InChIKey is OSBCKVWSHVNSJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28ClN3O2/c1-20-17-24(11-12-25(20)27)32-19-26(31)28-22-7-9-23(10-8-22)30-15-13-29(14-16-30)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,31)/p+1.
What are the key properties of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide has a molecular weight of 450.99 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide is sourced from PubChem (CID 7105914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).