1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide

C20H27IN6 — CID 119157221

IUPAC1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(N(C)C)nc2ccccc12)NC1CCCC1C#N.I
InChIInChI=1S/C20H26N6.HI/c1-22-20(25-17-10-6-7-14(17)12-21)23-13-15-11-19(26(2)3)24-18-9-5-4-8-16(15)18;/h4-5,8-9,11,14,17H,6-7,10,13H2,1-3H3,(H2,22,23,25);1H
InChIKeyWSLJAIBMNLBZHA-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.28
Rot. Bonds4

About 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide

1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 119157221) has the molecular formula C20H27IN6 and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID119157221
Molecular FormulaC20H27IN6
Molecular Weight478.38 g/mol
Exact Mass478.13
IUPAC Name1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(N(C)C)nc2ccccc12)NC1CCCC1C#N.I
InChIInChI=1S/C20H26N6.HI/c1-22-20(25-17-10-6-7-14(17)12-21)23-13-15-11-19(26(2)3)24-18-9-5-4-8-16(15)18;/h4-5,8-9,11,14,17H,6-7,10,13H2,1-3H3,(H2,22,23,25);1H
InChIKeyWSLJAIBMNLBZHA-UHFFFAOYSA-N
XLogP3.28
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776403
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119139135
ethyl 4-[[N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775138
2-[(2-methylquinolin-4-yl)methylamino]cyclopentane-1-carbonitrile
CID 79234787
1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111776801
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
CID 119160491
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111771393
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-cyanocyclopentyl)-2-methylguanidine
CID 119160515
1-(2-cyanocyclopentyl)-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155538
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 71989359
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine
CID 111773464
1-cyclohexyl-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968058

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 119157221) is 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(N(C)C)nc2ccccc12)NC1CCCC1C#N.I.
What is the InChIKey of 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WSLJAIBMNLBZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6.HI/c1-22-20(25-17-10-6-7-14(17)12-21)23-13-15-11-19(26(2)3)24-18-9-5-4-8-16(15)18;/h4-5,8-9,11,14,17H,6-7,10,13H2,1-3H3,(H2,22,23,25);1H.
What are the key properties of 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocyclopentyl)-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119157221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).