N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C24H32FN3O2 — CID 9436470

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H32FN3O2/c1-17-5-6-20(13-18(17)2)19(3)26-24(29)16-28-11-9-27(10-12-28)15-21-14-22(25)7-8-23(21)30-4/h5-8,13-14,19H,9-12,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyWLXLKMUNPIMZSQ-IBGZPJMESA-N
MW413.54 g/mol
LogP3.45
Rot. Bonds7

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 9436470) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID9436470
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H32FN3O2/c1-17-5-6-20(13-18(17)2)19(3)26-24(29)16-28-11-9-27(10-12-28)15-21-14-22(25)7-8-23(21)30-4/h5-8,13-14,19H,9-12,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyWLXLKMUNPIMZSQ-IBGZPJMESA-N
XLogP3.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436462
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46820742
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8749879
N-[(2S)-butan-2-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436232
(2S)-N-ethyl-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]propanamide
CID 8972470
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 112771065
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436434
2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647
ethyl 4-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932049
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30988567
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9436194
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 9436470) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(F)cc1CN1CCN(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is WLXLKMUNPIMZSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-17-5-6-20(13-18(17)2)19(3)26-24(29)16-28-11-9-27(10-12-28)15-21-14-22(25)7-8-23(21)30-4/h5-8,13-14,19H,9-12,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9436470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).