3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

C23H29ClFN3O2 — CID 47043112

IUPAC3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)CCOc3ccc(F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C23H29ClFN3O2/c1-2-27-10-12-28(13-11-27)17-19-5-3-18(4-6-19)16-26-23(29)9-14-30-20-7-8-22(25)21(24)15-20/h3-8,15H,2,9-14,16-17H2,1H3,(H,26,29)
InChIKeyDNULRQBWEFDIFH-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.70
Rot. Bonds9

About 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 47043112) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
PubChem CID47043112
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)CCOc3ccc(F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C23H29ClFN3O2/c1-2-27-10-12-28(13-11-27)17-19-5-3-18(4-6-19)16-26-23(29)9-14-30-20-7-8-22(25)21(24)15-20/h3-8,15H,2,9-14,16-17H2,1H3,(H,26,29)
InChIKeyDNULRQBWEFDIFH-UHFFFAOYSA-N
XLogP3.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide with MolForge

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenoxy)propanamide
CID 60621030
4-(4-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 55840604
3-(3,4-dichlorophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55609644
2-(4-chloro-2-methylphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55729405
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901607
4-(2-ethoxyphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 55746982
3-(3-fluorophenoxy)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 47035366
4-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methoxybutanamide
CID 120597557
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9260239
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 9260123
2-(4-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544780
4-(4-methoxyphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27890430

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (CID 47043112) is 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is CCN1CCN(Cc2ccc(CNC(=O)CCOc3ccc(F)c(Cl)c3)cc2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
The InChIKey is DNULRQBWEFDIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2/c1-2-27-10-12-28(13-11-27)17-19-5-3-18(4-6-19)16-26-23(29)9-14-30-20-7-8-22(25)21(24)15-20/h3-8,15H,2,9-14,16-17H2,1H3,(H,26,29).
What are the key properties of 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?
3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 433.96 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 47043112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).