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

C20H33IN4 — CID 111867315

IUPAC1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C20H32N4.HI/c1-15(2)19(13-23-20(21-3)22-12-16-8-9-16)24-11-10-17-6-4-5-7-18(17)14-24;/h4-7,15-16,19H,8-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyGTIMSXSYMMKCSU-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.26
Rot. Bonds6

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

1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide (PubChem CID 111867315) has the molecular formula C20H33IN4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
PubChem CID111867315
Molecular FormulaC20H33IN4
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC Name1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C20H32N4.HI/c1-15(2)19(13-23-20(21-3)22-12-16-8-9-16)24-11-10-17-6-4-5-7-18(17)14-24;/h4-7,15-16,19H,8-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyGTIMSXSYMMKCSU-UHFFFAOYSA-N
XLogP3.26
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554
1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111868269
4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872826
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111869718
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine
CID 111868268
3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668181
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700759
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017832
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111870093
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895485
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968769

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide (CID 111867315) is 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(C(C)C)N1CCc2ccccc2C1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide?
The InChIKey is GTIMSXSYMMKCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4.HI/c1-15(2)19(13-23-20(21-3)22-12-16-8-9-16)24-11-10-17-6-4-5-7-18(17)14-24;/h4-7,15-16,19H,8-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide?
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide has a molecular weight of 456.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111867315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).