N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide

C22H28FN3O4 — CID 86879216

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N2CCN(C(=O)c3ccc(C)o3)CC2)cc1F
InChIInChI=1S/C22H28FN3O4/c1-15-5-7-20(30-15)22(28)26-11-9-25(10-12-26)16(2)21(27)24(3)14-17-6-8-19(29-4)18(23)13-17/h5-8,13,16H,9-12,14H2,1-4H3
InChIKeyRWUJNOYKTIJPMW-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.54
Rot. Bonds6

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide (PubChem CID 86879216) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide
PubChem CID86879216
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N2CCN(C(=O)c3ccc(C)o3)CC2)cc1F
InChIInChI=1S/C22H28FN3O4/c1-15-5-7-20(30-15)22(28)26-11-9-25(10-12-26)16(2)21(27)24(3)14-17-6-8-19(29-4)18(23)13-17/h5-8,13,16H,9-12,14H2,1-4H3
InChIKeyRWUJNOYKTIJPMW-UHFFFAOYSA-N
XLogP2.54
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 9451586
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propanamide
CID 86959410
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[3-(hydroxymethyl)piperidin-1-yl]-N-methylpropanamide
CID 110884207
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]propanamide;hydrochloride
CID 119918143
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8721373
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 94453979
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 78870188
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propanamide
CID 78841963
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51185304

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide (CID 86879216) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide is COc1ccc(CN(C)C(=O)C(C)N2CCN(C(=O)c3ccc(C)o3)CC2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide?
The InChIKey is RWUJNOYKTIJPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-15-5-7-20(30-15)22(28)26-11-9-25(10-12-26)16(2)21(27)24(3)14-17-6-8-19(29-4)18(23)13-17/h5-8,13,16H,9-12,14H2,1-4H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide has a molecular weight of 417.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 86879216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).