(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine

C22H39N3S — CID 155613541

IUPAC(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine
SMILESCC(C)CCN1CCN(CC[C@H](CSc2ccccc2)NC(C)C)CC1
InChIInChI=1S/C22H39N3S/c1-19(2)10-12-24-14-16-25(17-15-24)13-11-21(23-20(3)4)18-26-22-8-6-5-7-9-22/h5-9,19-21,23H,10-18H2,1-4H3/t21-/m1/s1
InChIKeyIYSUWVRUIWKYLG-OAQYLSRUSA-N
MW377.64 g/mol
LogP4.20
Rot. Bonds11

About (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine

(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine (PubChem CID 155613541) has the molecular formula C22H39N3S and a molecular weight of 377.64 g/mol. Its IUPAC name is (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine
PubChem CID155613541
Molecular FormulaC22H39N3S
Molecular Weight377.64 g/mol
Exact Mass377.29
IUPAC Name(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine
SMILESCC(C)CCN1CCN(CC[C@H](CSc2ccccc2)NC(C)C)CC1
InChIInChI=1S/C22H39N3S/c1-19(2)10-12-24-14-16-25(17-15-24)13-11-21(23-20(3)4)18-26-22-8-6-5-7-9-22/h5-9,19-21,23H,10-18H2,1-4H3/t21-/m1/s1
InChIKeyIYSUWVRUIWKYLG-OAQYLSRUSA-N
XLogP4.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine?
The IUPAC name of (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine (CID 155613541) is (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine?
The canonical SMILES for (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine is CC(C)CCN1CCN(CC[C@H](CSc2ccccc2)NC(C)C)CC1.
What is the InChIKey of (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine?
The InChIKey is IYSUWVRUIWKYLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H39N3S/c1-19(2)10-12-24-14-16-25(17-15-24)13-11-21(23-20(3)4)18-26-22-8-6-5-7-9-22/h5-9,19-21,23H,10-18H2,1-4H3/t21-/m1/s1.
What are the key properties of (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine?
(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine has a molecular weight of 377.64 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 155613541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).