tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate

C26H35N3O4 — CID 18914176

IUPACtert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESCc1ccccc1N1CCN(C(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)CC1CCO
InChIInChI=1S/C26H35N3O4/c1-19-7-5-6-8-23(19)29-15-14-28(18-22(29)13-16-30)24(31)17-20-9-11-21(12-10-20)27-25(32)33-26(2,3)4/h5-12,22,30H,13-18H2,1-4H3,(H,27,32)
InChIKeyVAQVESCOZOYBJY-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 18914176) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
PubChem CID18914176
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESCc1ccccc1N1CCN(C(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)CC1CCO
InChIInChI=1S/C26H35N3O4/c1-19-7-5-6-8-23(19)29-15-14-28(18-22(29)13-16-30)24(31)17-20-9-11-21(12-10-20)27-25(32)33-26(2,3)4/h5-12,22,30H,13-18H2,1-4H3,(H,27,32)
InChIKeyVAQVESCOZOYBJY-UHFFFAOYSA-N
XLogP3.98
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate (CID 18914176) is tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate is Cc1ccccc1N1CCN(C(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)CC1CCO.
What is the InChIKey of tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The InChIKey is VAQVESCOZOYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19-7-5-6-8-23(19)29-15-14-28(18-22(29)13-16-30)24(31)17-20-9-11-21(12-10-20)27-25(32)33-26(2,3)4/h5-12,22,30H,13-18H2,1-4H3,(H,27,32).
What are the key properties of tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 18914176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).