tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate

C23H33N3O4 — CID 11112471

IUPACtert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N1CCCc2ccccc21
InChIInChI=1S/C23H33N3O4/c1-8-15-26(21(28)30-23(5,6)7)19(24-20(27)29-22(2,3)4)25-16-11-13-17-12-9-10-14-18(17)25/h8-10,12,14H,1,11,13,15-16H2,2-7H3/b24-19+
InChIKeyPGHWSVPUVMLDOR-LYBHJNIJSA-N
MW415.53 g/mol
LogP5.15
Rot. Bonds2

About tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate

tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate (PubChem CID 11112471) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate
PubChem CID11112471
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N1CCCc2ccccc21
InChIInChI=1S/C23H33N3O4/c1-8-15-26(21(28)30-23(5,6)7)19(24-20(27)29-22(2,3)4)25-16-11-13-17-12-9-10-14-18(17)25/h8-10,12,14H,1,11,13,15-16H2,2-7H3/b24-19+
InChIKeyPGHWSVPUVMLDOR-LYBHJNIJSA-N
XLogP5.15
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-amino-N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 174736347
tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
CID 84551509
2-[(2-methylpropan-2-yl)oxy]-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 112605474
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553563
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
2-(tert-butylamino)-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 78928291
2-[tert-butyl(3,4-dihydro-2H-quinoline-1-carbonyl)amino]acetic acid
CID 79263741
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
tert-butyl N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 150205749
3,4-dihydro-2H-quinolin-1-yl-(2,6-dimethoxyphenyl)methanone
CID 5061013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate (CID 11112471) is tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N1CCCc2ccccc21.
What is the InChIKey of tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate?
The InChIKey is PGHWSVPUVMLDOR-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-8-15-26(21(28)30-23(5,6)7)19(24-20(27)29-22(2,3)4)25-16-11-13-17-12-9-10-14-18(17)25/h8-10,12,14H,1,11,13,15-16H2,2-7H3/b24-19+.
What are the key properties of tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate has a molecular weight of 415.53 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11112471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).