ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C19H28FN3O3 — CID 46426648

IUPACethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(Cc2ccccc2F)CC1)C(C)C
InChIInChI=1S/C19H28FN3O3/c1-4-26-19(25)21-17(14(2)3)18(24)23-11-9-22(10-12-23)13-15-7-5-6-8-16(15)20/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,25)
InChIKeyOVBWPGMOYANMJG-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.24
Rot. Bonds6

About ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46426648) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46426648
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Nameethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(Cc2ccccc2F)CC1)C(C)C
InChIInChI=1S/C19H28FN3O3/c1-4-26-19(25)21-17(14(2)3)18(24)23-11-9-22(10-12-23)13-15-7-5-6-8-16(15)20/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,25)
InChIKeyOVBWPGMOYANMJG-UHFFFAOYSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55648114
ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
CID 46427267
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 9162523
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
CID 86789377
N-[1-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55564325
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
CID 55644586
4-ethoxy-N-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 27756575
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46492355

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46426648) is ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)N1CCN(Cc2ccccc2F)CC1)C(C)C.
What is the InChIKey of ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OVBWPGMOYANMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-4-26-19(25)21-17(14(2)3)18(24)23-11-9-22(10-12-23)13-15-7-5-6-8-16(15)20/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,25).
What are the key properties of ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 365.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46426648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).