1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C21H32N4O3 — CID 111409307

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O3/c1-22-21(23-10-5-12-27-16-19-8-4-13-28-19)24-14-20(26)25-11-9-17-6-2-3-7-18(17)15-25/h2-3,6-7,19H,4-5,8-16H2,1H3,(H2,22,23,24)
InChIKeyQDPMNTADNSWNJJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.32
Rot. Bonds8

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409307) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111409307
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O3/c1-22-21(23-10-5-12-27-16-19-8-4-13-28-19)24-14-20(26)25-11-9-17-6-2-3-7-18(17)15-25/h2-3,6-7,19H,4-5,8-16H2,1H3,(H2,22,23,24)
InChIKeyQDPMNTADNSWNJJ-UHFFFAOYSA-N
XLogP1.32
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.32
H-Bond Donors ≤ 52
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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409306
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407564
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111560189
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-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409549
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408363
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409548
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111408411
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111407882

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409307) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is QDPMNTADNSWNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-22-21(23-10-5-12-27-16-19-8-4-13-28-19)24-14-20(26)25-11-9-17-6-2-3-7-18(17)15-25/h2-3,6-7,19H,4-5,8-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 388.51 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).