(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one

C25H34ClN3O — CID 23635105

IUPAC(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C25H34ClN3O/c1-17(2)24(27)22-15-18(3)5-10-23(22)28-11-13-29(14-12-28)25(30)19(4)16-20-6-8-21(26)9-7-20/h5-10,15,17,19,24H,11-14,16,27H2,1-4H3/t19-,24+/m1/s1
InChIKeyIMYWIXVEAKDSQK-DVECYGJZSA-N
MW428.02 g/mol
LogP4.83
Rot. Bonds6

About (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one

(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one (PubChem CID 23635105) has the molecular formula C25H34ClN3O and a molecular weight of 428.02 g/mol. Its IUPAC name is (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one
PubChem CID23635105
Molecular FormulaC25H34ClN3O
Molecular Weight428.02 g/mol
Exact Mass427.24
IUPAC Name(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C25H34ClN3O/c1-17(2)24(27)22-15-18(3)5-10-23(22)28-11-13-29(14-12-28)25(30)19(4)16-20-6-8-21(26)9-7-20/h5-10,15,17,19,24H,11-14,16,27H2,1-4H3/t19-,24+/m1/s1
InChIKeyIMYWIXVEAKDSQK-DVECYGJZSA-N
XLogP4.83
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one (CID 23635105) is (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one is Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1.
What is the InChIKey of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
The InChIKey is IMYWIXVEAKDSQK-DVECYGJZSA-N. The full InChI is InChI=1S/C25H34ClN3O/c1-17(2)24(27)22-15-18(3)5-10-23(22)28-11-13-29(14-12-28)25(30)19(4)16-20-6-8-21(26)9-7-20/h5-10,15,17,19,24H,11-14,16,27H2,1-4H3/t19-,24+/m1/s1.
What are the key properties of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one has a molecular weight of 428.02 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 23635105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).