tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate

C32H44N2O5 — CID 118657084

IUPACtert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate
SMILESCCCCOCC(COCCCC)Oc1ccc2ccc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C32H44N2O5/c1-7-9-19-36-22-28(23-37-20-10-8-2)38-27-17-13-25-14-18-29(33-30(25)21-27)24-11-15-26(16-12-24)34(6)31(35)39-32(3,4)5/h11-18,21,28H,7-10,19-20,22-23H2,1-6H3
InChIKeyVZLGWIDJPDDWPC-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.65
Rot. Bonds14

About tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate (PubChem CID 118657084) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate
PubChem CID118657084
Molecular FormulaC32H44N2O5
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Nametert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate
SMILESCCCCOCC(COCCCC)Oc1ccc2ccc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)nc2c1
InChIInChI=1S/C32H44N2O5/c1-7-9-19-36-22-28(23-37-20-10-8-2)38-27-17-13-25-14-18-29(33-30(25)21-27)24-11-15-26(16-12-24)34(6)31(35)39-32(3,4)5/h11-18,21,28H,7-10,19-20,22-23H2,1-6H3
InChIKeyVZLGWIDJPDDWPC-UHFFFAOYSA-N
XLogP7.65
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[7-(2-hydroxyethoxy)quinoxalin-2-yl]phenyl]-N-methylcarbamate
CID 86714012
tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate
CID 155151124
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164
tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate
CID 118655099
tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate
CID 144970931
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate
CID 58362448
4-(6-ethoxyquinolin-2-yl)-N,N-dimethylaniline
CID 125465220
tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
CID 177173321
tert-butyl N-methyl-N-[4-[6-[(2R)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]phenyl]carbamate
CID 122413481
tert-butyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxy-3-fluoropropoxy]quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl-[1-(2-chloroquinolin-6-yl)oxy-3-fluoropropan-2-yl]oxy-dimethylsilane;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;1-fluoro-3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropan-2-ol
CID 161009996
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
CID 89451863
1-[2-[4-[ethyl(methyl)amino]phenyl]quinolin-7-yl]oxybutan-2-ol
CID 118655110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate (CID 118657084) is tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate is CCCCOCC(COCCCC)Oc1ccc2ccc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)nc2c1.
What is the InChIKey of tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
The InChIKey is VZLGWIDJPDDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-7-9-19-36-22-28(23-37-20-10-8-2)38-27-17-13-25-14-18-29(33-30(25)21-27)24-11-15-26(16-12-24)34(6)31(35)39-32(3,4)5/h11-18,21,28H,7-10,19-20,22-23H2,1-6H3.
What are the key properties of tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate has a molecular weight of 536.71 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 118657084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).