(2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

C18H29N3O2 — CID 67429677

IUPAC(2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC[C@H](C)COc1ccc([C@@H](N)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-4-14(2)13-23-16-7-5-15(6-8-16)17(19)18(22)21-11-9-20(3)10-12-21/h5-8,14,17H,4,9-13,19H2,1-3H3/t14-,17+/m0/s1
InChIKeyCCTLBDITQQNABD-WMLDXEAASA-N
MW319.45 g/mol
LogP1.89
Rot. Bonds6

About (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

(2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 67429677) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name(2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID67429677
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC[C@H](C)COc1ccc([C@@H](N)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-4-14(2)13-23-16-7-5-15(6-8-16)17(19)18(22)21-11-9-20(3)10-12-21/h5-8,14,17H,4,9-13,19H2,1-3H3/t14-,17+/m0/s1
InChIKeyCCTLBDITQQNABD-WMLDXEAASA-N
XLogP1.89
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[4-(2-methylbutoxy)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 67429678
(1R)-1-[4-(2-methylbutoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 67430850
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
1-[4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 82037453
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
2-amino-2-[4-(2,2-difluoroethoxy)phenyl]acetic acid
CID 84794175
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
2-amino-2-[4-(2-methylpropyl)phenyl]-1-pyrrolidin-1-ylethanone
CID 116851302
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 67429677) is (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is CC[C@H](C)COc1ccc([C@@H](N)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CCTLBDITQQNABD-WMLDXEAASA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-14(2)13-23-16-7-5-15(6-8-16)17(19)18(22)21-11-9-20(3)10-12-21/h5-8,14,17H,4,9-13,19H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
(2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 319.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[4-[(2S)-2-methylbutoxy]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 67429677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).