2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide

C23H30ClN3O2 — CID 55729405

IUPAC2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)COc3ccc(Cl)cc3C)cc2)CC1
InChIInChI=1S/C23H30ClN3O2/c1-3-26-10-12-27(13-11-26)16-20-6-4-19(5-7-20)15-25-23(28)17-29-22-9-8-21(24)14-18(22)2/h4-9,14H,3,10-13,15-17H2,1-2H3,(H,25,28)
InChIKeyITJNWTYSBKUFGN-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.48
Rot. Bonds8

About 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 55729405) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID55729405
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)COc3ccc(Cl)cc3C)cc2)CC1
InChIInChI=1S/C23H30ClN3O2/c1-3-26-10-12-27(13-11-26)16-20-6-4-19(5-7-20)15-25-23(28)17-29-22-9-8-21(24)14-18(22)2/h4-9,14H,3,10-13,15-17H2,1-2H3,(H,25,28)
InChIKeyITJNWTYSBKUFGN-UHFFFAOYSA-N
XLogP3.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 3624933
2-(2,4-dichlorophenoxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 52584664
2-(4-chloro-2-methylphenoxy)-N-[(1-ethylpiperidin-4-ylidene)amino]acetamide
CID 3263957
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 47043112
N'-[2-(4-chloro-2-methylphenoxy)acetyl]butanehydrazide
CID 3250924
2-(4-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544780
2-(2-bromo-4-chlorophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 1289065
2-(2,4-dichlorophenoxy)-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 8947640
2-(4-bromo-2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767851
2-(2,4-dichlorophenoxy)-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 99993644
2-(4-chloro-2-methylphenoxy)-N-[2-(methylamino)ethyl]acetamide
CID 119499872

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide (CID 55729405) is 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide is CCN1CCN(Cc2ccc(CNC(=O)COc3ccc(Cl)cc3C)cc2)CC1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is ITJNWTYSBKUFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-3-26-10-12-27(13-11-26)16-20-6-4-19(5-7-20)15-25-23(28)17-29-22-9-8-21(24)14-18(22)2/h4-9,14H,3,10-13,15-17H2,1-2H3,(H,25,28).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 415.97 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 55729405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).