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

C22H35N5O3 — CID 111887607

IUPACtert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O3/c1-5-23-20(24-12-8-13-25-21(29)30-22(2,3)4)26-15-19(28)27-14-11-17-9-6-7-10-18(17)16-27/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26)
InChIKeyVPZCHXLOUDTQKI-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.04
Rot. Bonds7

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

tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887607) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887607
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nametert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O3/c1-5-23-20(24-12-8-13-25-21(29)30-22(2,3)4)26-15-19(28)27-14-11-17-9-6-7-10-18(17)16-27/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26)
InChIKeyVPZCHXLOUDTQKI-UHFFFAOYSA-N
XLogP2.04
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.04
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-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885813
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198573
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051
tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466856
tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111558810
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415278
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171242

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-ethylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (CID 111887607) is tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]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-ethylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is VPZCHXLOUDTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-5-23-20(24-12-8-13-25-21(29)30-22(2,3)4)26-15-19(28)27-14-11-17-9-6-7-10-18(17)16-27/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26).
What are the key properties of tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 2.04, 7 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-ethylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).