1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine

C18H28N4 — CID 111868268

IUPAC1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCc2ccccc2C1)NCC1CC1
InChIInChI=1S/C18H28N4/c1-19-18(21-13-15-7-8-15)20-10-4-11-22-12-9-16-5-2-3-6-17(16)14-22/h2-3,5-6,15H,4,7-14H2,1H3,(H2,19,20,21)
InChIKeyRSZVVXDQQKJVBR-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.01
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine

1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine (PubChem CID 111868268) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine
PubChem CID111868268
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCc2ccccc2C1)NCC1CC1
InChIInChI=1S/C18H28N4/c1-19-18(21-13-15-7-8-15)20-10-4-11-22-12-9-16-5-2-3-6-17(16)14-22/h2-3,5-6,15H,4,7-14H2,1H3,(H2,19,20,21)
InChIKeyRSZVVXDQQKJVBR-UHFFFAOYSA-N
XLogP2.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111869718
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944343
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111623847
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644159
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110964688
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896338
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951166
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704032
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111878816

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine (CID 111868268) is 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine is C/N=C(/NCCCN1CCc2ccccc2C1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine?
The InChIKey is RSZVVXDQQKJVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-19-18(21-13-15-7-8-15)20-10-4-11-22-12-9-16-5-2-3-6-17(16)14-22/h2-3,5-6,15H,4,7-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine?
1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine has a molecular weight of 300.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111868268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).