tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C21H33N5O3 — CID 111885813

IUPACtert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)24-12-7-11-23-19(22-4)25-14-18(27)26-13-10-16-8-5-6-9-17(16)15-26/h5-6,8-9H,7,10-15H2,1-4H3,(H,24,28)(H2,22,23,25)
InChIKeyLTRGPOLRFHJXAA-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.65
Rot. Bonds6

About tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111885813) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111885813
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)24-12-7-11-23-19(22-4)25-14-18(27)26-13-10-16-8-5-6-9-17(16)15-26/h5-6,8-9H,7,10-15H2,1-4H3,(H,24,28)(H2,22,23,25)
InChIKeyLTRGPOLRFHJXAA-UHFFFAOYSA-N
XLogP1.65
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885815
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887607
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472465
N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385205
tert-butyl N-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690779
tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295627
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341880
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111885813) is tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is LTRGPOLRFHJXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)24-12-7-11-23-19(22-4)25-14-18(27)26-13-10-16-8-5-6-9-17(16)15-26/h5-6,8-9H,7,10-15H2,1-4H3,(H,24,28)(H2,22,23,25).
What are the key properties of tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 403.53 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111885813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).