1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine

C22H36N4O2 — CID 111393153

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCCOCC1CC1
InChIInChI=1S/C22H36N4O2/c1-2-23-22(24-11-5-13-28-17-18-8-9-18)25-14-21(27)16-26-12-10-19-6-3-4-7-20(19)15-26/h3-4,6-7,18,21,27H,2,5,8-17H2,1H3,(H2,23,24,25)
InChIKeyAJQUYSFPQBQGEK-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.78
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine

1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine (PubChem CID 111393153) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
PubChem CID111393153
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCCOCC1CC1
InChIInChI=1S/C22H36N4O2/c1-2-23-22(24-11-5-13-28-17-18-8-9-18)25-14-21(27)16-26-12-10-19-6-3-4-7-20(19)15-26/h3-4,6-7,18,21,27H,2,5,8-17H2,1H3,(H2,23,24,25)
InChIKeyAJQUYSFPQBQGEK-UHFFFAOYSA-N
XLogP1.78
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.78
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'}

Analyze 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418798
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939714
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111991629
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980229
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111990945
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111995191
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137569
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222579
methyl 4-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111994004
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642701
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990466
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406025

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine (CID 111393153) is 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
The InChIKey is AJQUYSFPQBQGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-2-23-22(24-11-5-13-28-17-18-8-9-18)25-14-21(27)16-26-12-10-19-6-3-4-7-20(19)15-26/h3-4,6-7,18,21,27H,2,5,8-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine has a molecular weight of 388.56 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine is sourced from PubChem (CID 111393153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).