tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate

C28H41N3O3 — CID 151294931

IUPACtert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate
SMILESC[C@@H]1CN(c2ccccc2OC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)C[C@H](C)N1C
InChIInChI=1S/C28H41N3O3/c1-21-19-31(20-22(2)30(21)7)24-15-11-12-16-26(24)33-25(23-13-9-8-10-14-23)17-18-29(6)27(32)34-28(3,4)5/h8-16,21-22,25H,17-20H2,1-7H3/t21-,22+,25?
InChIKeyOBEZQVLFQVJKOC-OFFJZUQKSA-N
MW467.65 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate

tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate (PubChem CID 151294931) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate
PubChem CID151294931
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Nametert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate
SMILESC[C@@H]1CN(c2ccccc2OC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)C[C@H](C)N1C
InChIInChI=1S/C28H41N3O3/c1-21-19-31(20-22(2)30(21)7)24-15-11-12-16-26(24)33-25(23-13-9-8-10-14-23)17-18-29(6)27(32)34-28(3,4)5/h8-16,21-22,25H,17-20H2,1-7H3/t21-,22+,25?
InChIKeyOBEZQVLFQVJKOC-OFFJZUQKSA-N
XLogP5.59
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate with MolForge

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Related Compounds

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[3-[2-(2-hydroxyethyl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
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tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
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tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
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tert-butyl N-methyl-N-[3-(2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)-3-phenylpropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate (CID 151294931) is tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate is C[C@@H]1CN(c2ccccc2OC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)C[C@H](C)N1C.
What is the InChIKey of tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate?
The InChIKey is OBEZQVLFQVJKOC-OFFJZUQKSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-21-19-31(20-22(2)30(21)7)24-15-11-12-16-26(24)33-25(23-13-9-8-10-14-23)17-18-29(6)27(32)34-28(3,4)5/h8-16,21-22,25H,17-20H2,1-7H3/t21-,22+,25?.
What are the key properties of tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate?
tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate has a molecular weight of 467.65 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate is sourced from PubChem (CID 151294931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).