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

C19H30IN5O2 — CID 111385205

IUPACN-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H29N5O2.HI/c1-19(2,3)23-16(25)11-21-18(20-4)22-12-17(26)24-10-9-14-7-5-6-8-15(14)13-24;/h5-8H,9-13H2,1-4H3,(H,23,25)(H2,20,21,22);1H
InChIKeyWUHGXTDZMSKDAM-UHFFFAOYSA-N
MW487.39 g/mol
LogP1.27
Rot. Bonds4

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

N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111385205) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111385205
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC NameN-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H29N5O2.HI/c1-19(2,3)23-16(25)11-21-18(20-4)22-12-17(26)24-10-9-14-7-5-6-8-15(14)13-24;/h5-8H,9-13H2,1-4H3,(H,23,25)(H2,20,21,22);1H
InChIKeyWUHGXTDZMSKDAM-UHFFFAOYSA-N
XLogP1.27
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472465
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885813
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
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-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258820
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897311
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-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111396262
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615791
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111396263
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111878192
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341880

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111385205) is N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N1CCc2ccccc2C1.I.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is WUHGXTDZMSKDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-19(2,3)23-16(25)11-21-18(20-4)22-12-17(26)24-10-9-14-7-5-6-8-15(14)13-24;/h5-8H,9-13H2,1-4H3,(H,23,25)(H2,20,21,22);1H.
What are the key properties of N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).