2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C23H27F2N3O2 — CID 137403050

IUPAC2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIInChI=1S/C23H27F2N3O2/c1-27-7-9-28(10-8-27)22(29)14-26-21-13-18(21)19-11-17(24)12-20(25)23(19)30-15-16-5-3-2-4-6-16/h2-6,11-12,18,21,26H,7-10,13-15H2,1H3
InChIKeyGNKCLVXPAGTZSF-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.76
Rot. Bonds7

About 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 137403050) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID137403050
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIInChI=1S/C23H27F2N3O2/c1-27-7-9-28(10-8-27)22(29)14-26-21-13-18(21)19-11-17(24)12-20(25)23(19)30-15-16-5-3-2-4-6-16/h2-6,11-12,18,21,26H,7-10,13-15H2,1H3
InChIKeyGNKCLVXPAGTZSF-UHFFFAOYSA-N
XLogP2.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

D-Phenylalanine, (2S)-N-((2R)-2-(2-(3-aminopropyl)phenoxy)propyl)-2-cyclopropylglycyl-N-methyl-D-alanyl-4-fluoro-, (3->1)-lactam
CID 11526696
Ulimorelin hydrochloride
CID 56841653
2-((trans-2-(4-(Benzyloxy)phenyl)cyclopropyl)amino)-1-(4-methylpiperazin-1-yl)ethanone
CID 45376076
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
CID 60149007
(6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 11526745
CID 11664206
CID 11664206
(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970113
(7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 56925343
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926682
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926893
(3S,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926894
4-(2-(Benzyloxy)-3-fluorophenyl)piperidine
CID 45483405

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 137403050) is 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1.
What is the InChIKey of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GNKCLVXPAGTZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-27-7-9-28(10-8-27)22(29)14-26-21-13-18(21)19-11-17(24)12-20(25)23(19)30-15-16-5-3-2-4-6-16/h2-6,11-12,18,21,26H,7-10,13-15H2,1H3.
What are the key properties of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 415.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 137403050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).