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

C23H28FN3O2 — CID 67447066

IUPAC2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H28FN3O2/c1-26-10-12-27(13-11-26)23(28)15-25-22-14-21(22)18-4-8-20(9-5-18)29-16-17-2-6-19(24)7-3-17/h2-9,21-22,25H,10-16H2,1H3/t21-,22+/m1/s1
InChIKeyBJFYLGUKFXEVPZ-YADHBBJMSA-N
MW397.49 g/mol
LogP2.62
Rot. Bonds7

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

2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 67447066) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID67447066
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H28FN3O2/c1-26-10-12-27(13-11-26)23(28)15-25-22-14-21(22)18-4-8-20(9-5-18)29-16-17-2-6-19(24)7-3-17/h2-9,21-22,25H,10-16H2,1H3/t21-,22+/m1/s1
InChIKeyBJFYLGUKFXEVPZ-YADHBBJMSA-N
XLogP2.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 67447066) is 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BJFYLGUKFXEVPZ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-26-10-12-27(13-11-26)23(28)15-25-22-14-21(22)18-4-8-20(9-5-18)29-16-17-2-6-19(24)7-3-17/h2-9,21-22,25H,10-16H2,1H3/t21-,22+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 397.49 g/mol, XLogP of 2.62, 7 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-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 67447066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).