tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate

C23H27NO2 — CID 66628868

IUPACtert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(C#CCc2ccccc2)c1
InChIInChI=1S/C23H27NO2/c1-23(2,3)26-22(25)24-17-9-16-21-15-8-14-20(18-21)13-7-12-19-10-5-4-6-11-19/h4-6,8,10-11,14-15,18H,9,12,16-17H2,1-3H3,(H,24,25)
InChIKeyPESZUIITVSBSPC-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate

tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate (PubChem CID 66628868) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
PubChem CID66628868
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(C#CCc2ccccc2)c1
InChIInChI=1S/C23H27NO2/c1-23(2,3)26-22(25)24-17-9-16-21-15-8-14-20(18-21)13-7-12-19-10-5-4-6-11-19/h4-6,8,10-11,14-15,18H,9,12,16-17H2,1-3H3,(H,24,25)
InChIKeyPESZUIITVSBSPC-UHFFFAOYSA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
CID 66628798
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
CID 86757003
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate (CID 66628868) is tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cccc(C#CCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate?
The InChIKey is PESZUIITVSBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-23(2,3)26-22(25)24-17-9-16-21-15-8-14-20(18-21)13-7-12-19-10-5-4-6-11-19/h4-6,8,10-11,14-15,18H,9,12,16-17H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate?
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate has a molecular weight of 349.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate is sourced from PubChem (CID 66628868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).