tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate

C26H37NO2 — CID 174971253

IUPACtert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate
SMILESCCCCC(CC(=O)OC(C)(C)C)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2/c1-5-6-17-24(20-25(28)29-26(2,3)4)27(21-23-15-11-8-12-16-23)19-18-22-13-9-7-10-14-22/h7-16,24H,5-6,17-21H2,1-4H3
InChIKeyKHGFUMRHWJESIH-UHFFFAOYSA-N
MW395.59 g/mol
LogP6.02
Rot. Bonds11

About tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate

tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate (PubChem CID 174971253) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate
PubChem CID174971253
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Nametert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate
SMILESCCCCC(CC(=O)OC(C)(C)C)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H37NO2/c1-5-6-17-24(20-25(28)29-26(2,3)4)27(21-23-15-11-8-12-16-23)19-18-22-13-9-7-10-14-22/h7-16,24H,5-6,17-21H2,1-4H3
InChIKeyKHGFUMRHWJESIH-UHFFFAOYSA-N
XLogP6.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(4,4-difluoropiperidin-1-yl)pentanoate
CID 129219753
tert-butyl 3-[benzyl(2-phenylethyl)amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate
CID 129219796
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
CID 10927048
tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate?
The IUPAC name of tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate (CID 174971253) is tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate.
What is the SMILES notation for tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate?
The canonical SMILES for tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate is CCCCC(CC(=O)OC(C)(C)C)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate?
The InChIKey is KHGFUMRHWJESIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2/c1-5-6-17-24(20-25(28)29-26(2,3)4)27(21-23-15-11-8-12-16-23)19-18-22-13-9-7-10-14-22/h7-16,24H,5-6,17-21H2,1-4H3.
What are the key properties of tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate?
tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate has a molecular weight of 395.59 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate is sourced from PubChem (CID 174971253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).