(2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one

C21H31N5O3 — CID 71124110

IUPAC(2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCC(C)(C)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)n2cc(CCO)nn2)CC1
InChIInChI=1S/C21H31N5O3/c1-21(2,3)25-11-9-24(10-12-25)20(29)19(14-16-4-6-18(28)7-5-16)26-15-17(8-13-27)22-23-26/h4-7,15,19,27-28H,8-14H2,1-3H3/t19-/m0/s1
InChIKeyBOPHJBMQZGJFNX-IBGZPJMESA-N
MW401.51 g/mol
LogP1.25
Rot. Bonds6

About (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one

(2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 71124110) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID71124110
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCC(C)(C)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)n2cc(CCO)nn2)CC1
InChIInChI=1S/C21H31N5O3/c1-21(2,3)25-11-9-24(10-12-25)20(29)19(14-16-4-6-18(28)7-5-16)26-15-17(8-13-27)22-23-26/h4-7,15,19,27-28H,8-14H2,1-3H3/t19-/m0/s1
InChIKeyBOPHJBMQZGJFNX-IBGZPJMESA-N
XLogP1.25
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 71124110) is (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one is CC(C)(C)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)n2cc(CCO)nn2)CC1.
What is the InChIKey of (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is BOPHJBMQZGJFNX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N5O3/c1-21(2,3)25-11-9-24(10-12-25)20(29)19(14-16-4-6-18(28)7-5-16)26-15-17(8-13-27)22-23-26/h4-7,15,19,27-28H,8-14H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
(2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 71124110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).