(2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

C19H30N4O2 — CID 164642814

IUPAC(2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN(Cc2ccc(O)cc2)CC1)N1CCN(C)CC1
InChIInChI=1S/C19H30N4O2/c1-16(22-11-7-20(2)8-12-22)19(25)23-13-9-21(10-14-23)15-17-3-5-18(24)6-4-17/h3-6,16,24H,7-15H2,1-2H3/t16-/m0/s1
InChIKeyRWMPEUIIMCPSHW-INIZCTEOSA-N
MW346.47 g/mol
LogP0.67
Rot. Bonds4

About (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

(2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 164642814) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID164642814
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name(2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN(Cc2ccc(O)cc2)CC1)N1CCN(C)CC1
InChIInChI=1S/C19H30N4O2/c1-16(22-11-7-20(2)8-12-22)19(25)23-13-9-21(10-14-23)15-17-3-5-18(24)6-4-17/h3-6,16,24H,7-15H2,1-2H3/t16-/m0/s1
InChIKeyRWMPEUIIMCPSHW-INIZCTEOSA-N
XLogP0.67
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one (CID 164642814) is (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one is C[C@@H](C(=O)N1CCN(Cc2ccc(O)cc2)CC1)N1CCN(C)CC1.
What is the InChIKey of (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is RWMPEUIIMCPSHW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-16(22-11-7-20(2)8-12-22)19(25)23-13-9-21(10-14-23)15-17-3-5-18(24)6-4-17/h3-6,16,24H,7-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
(2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 164642814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).