tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate

C22H27N3O2 — CID 169086012

IUPACtert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(/N=C2\CCCc3cnccc32)cc1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)27-21(26)24-14-11-16-7-9-18(10-8-16)25-20-6-4-5-17-15-23-13-12-19(17)20/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,24,26)/b25-20+
InChIKeySFHNVWHHGKZLFH-LKUDQCMESA-N
MW365.48 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate (PubChem CID 169086012) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate
PubChem CID169086012
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Nametert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(/N=C2\CCCc3cnccc32)cc1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)27-21(26)24-14-11-16-7-9-18(10-8-16)25-20-6-4-5-17-15-23-13-12-19(17)20/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,24,26)/b25-20+
InChIKeySFHNVWHHGKZLFH-LKUDQCMESA-N
XLogP4.61
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91185994
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tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
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tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
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methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
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tert-butyl N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]carbamate
CID 173054324
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
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CID 96537570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate (CID 169086012) is tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(/N=C2\CCCc3cnccc32)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate?
The InChIKey is SFHNVWHHGKZLFH-LKUDQCMESA-N. The full InChI is InChI=1S/C22H27N3O2/c1-22(2,3)27-21(26)24-14-11-16-7-9-18(10-8-16)25-20-6-4-5-17-15-23-13-12-19(17)20/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,24,26)/b25-20+.
What are the key properties of tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate has a molecular weight of 365.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(7,8-dihydro-6H-isoquinolin-5-ylideneamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 169086012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).