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

C26H36ClN3O — CID 23634986

IUPAC(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C26H36ClN3O/c1-17(2)25(28)23-14-18(3)6-9-24(23)29-10-12-30(13-11-29)26(31)20(5)15-21-7-8-22(27)16-19(21)4/h6-9,14,16-17,20,25H,10-13,15,28H2,1-5H3/t20-,25+/m1/s1
InChIKeyHVPGKQVCIVIZEX-NLFFAJNJSA-N
MW442.05 g/mol
LogP5.14
Rot. Bonds6

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

(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one (PubChem CID 23634986) has the molecular formula C26H36ClN3O and a molecular weight of 442.05 g/mol. Its IUPAC name is (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one
PubChem CID23634986
Molecular FormulaC26H36ClN3O
Molecular Weight442.05 g/mol
Exact Mass441.25
IUPAC Name(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](N)C(C)C)c1
InChIInChI=1S/C26H36ClN3O/c1-17(2)25(28)23-14-18(3)6-9-24(23)29-10-12-30(13-11-29)26(31)20(5)15-21-7-8-22(27)16-19(21)4/h6-9,14,16-17,20,25H,10-13,15,28H2,1-5H3/t20-,25+/m1/s1
InChIKeyHVPGKQVCIVIZEX-NLFFAJNJSA-N
XLogP5.14
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 55.14
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-chloro-2-methylphenyl)-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one (CID 23634986) is (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one is Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)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-chloro-2-methylphenyl)-2-methylpropan-1-one?
The InChIKey is HVPGKQVCIVIZEX-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H36ClN3O/c1-17(2)25(28)23-14-18(3)6-9-24(23)29-10-12-30(13-11-29)26(31)20(5)15-21-7-8-22(27)16-19(21)4/h6-9,14,16-17,20,25H,10-13,15,28H2,1-5H3/t20-,25+/m1/s1.
What are the key properties of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one?
(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazin-1-yl]-3-(4-chloro-2-methylphenyl)-2-methylpropan-1-one has a molecular weight of 442.05 g/mol, XLogP of 5.14, 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-chloro-2-methylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 23634986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).