2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C23H28FN3O2 — CID 90654168

IUPAC2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(F)ccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28FN3O2/c1-26-9-11-27(12-10-26)23(28)15-25-21-14-20(21)17-5-3-16(4-6-17)19-8-7-18(24)13-22(19)29-2/h3-8,13,20-21,25H,9-12,14-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyJKNORQWARHRIRT-RTWAWAEBSA-N
MW397.49 g/mol
LogP2.72
Rot. Bonds6

About 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90654168) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90654168
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(F)ccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28FN3O2/c1-26-9-11-27(12-10-26)23(28)15-25-21-14-20(21)17-5-3-16(4-6-17)19-8-7-18(24)13-22(19)29-2/h3-8,13,20-21,25H,9-12,14-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyJKNORQWARHRIRT-RTWAWAEBSA-N
XLogP2.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67370694
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 67378740
2-[[2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56960901
2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 58486500
2-[[(1S,2R)-2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67449223
4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 90654157
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370210
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370211
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 90654159
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenoxyphenyl)cyclopropyl]amino]ethanone
CID 154002845
1-(4-methylpiperazin-1-yl)-2-[[2-(4-pyridin-3-ylphenyl)cyclopropyl]amino]ethanone
CID 67368844
3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 90654168) is 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is COc1cc(F)ccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JKNORQWARHRIRT-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-26-9-11-27(12-10-26)23(28)15-25-21-14-20(21)17-5-3-16(4-6-17)19-8-7-18(24)13-22(19)29-2/h3-8,13,20-21,25H,9-12,14-15H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 397.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90654168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).