4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide

C29H34FN3O2 — CID 169270928

IUPAC4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3ccc(-c4cccc(OCC)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C29H34FN3O2/c1-3-14-31-29(34)23-9-11-25(12-10-23)33-17-15-32(16-18-33)21-22-8-13-27(28(30)19-22)24-6-5-7-26(20-24)35-4-2/h5-13,19-20H,3-4,14-18,21H2,1-2H3,(H,31,34)
InChIKeyXCISDSPXJGERBE-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.35
Rot. Bonds9

About 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide

4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 169270928) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID169270928
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3ccc(-c4cccc(OCC)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C29H34FN3O2/c1-3-14-31-29(34)23-9-11-25(12-10-23)33-17-15-32(16-18-33)21-22-8-13-27(28(30)19-22)24-6-5-7-26(20-24)35-4-2/h5-13,19-20H,3-4,14-18,21H2,1-2H3,(H,31,34)
InChIKeyXCISDSPXJGERBE-UHFFFAOYSA-N
XLogP5.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729
4-[4-[3-fluoro-4-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272756
6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271667
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272158
1-[4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethanone
CID 171442940
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
4-[4-[[4-(3-hydroxyphenyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272324
4-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169273139
4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064521
4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169272822

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide (CID 169270928) is 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The canonical SMILES for 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(N2CCN(Cc3ccc(-c4cccc(OCC)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The InChIKey is XCISDSPXJGERBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-3-14-31-29(34)23-9-11-25(12-10-23)33-17-15-32(16-18-33)21-22-8-13-27(28(30)19-22)24-6-5-7-26(20-24)35-4-2/h5-13,19-20H,3-4,14-18,21H2,1-2H3,(H,31,34).
What are the key properties of 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 475.61 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 169270928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).