1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C22H29N5O2 — CID 111776514

IUPAC1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C22H29N5O2/c1-23-22(24-11-7-12-28-16-18-8-6-13-29-18)25-15-17-14-21(27(2)3)26-20-10-5-4-9-19(17)20/h4-6,8-10,13-14H,7,11-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyIQZRDASABGOKDC-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.17
Rot. Bonds9

About 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111776514) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111776514
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C22H29N5O2/c1-23-22(24-11-7-12-28-16-18-8-6-13-29-18)25-15-17-14-21(27(2)3)26-20-10-5-4-9-19(17)20/h4-6,8-10,13-14H,7,11-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyIQZRDASABGOKDC-UHFFFAOYSA-N
XLogP3.17
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111776556
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398525
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787101
1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111776801
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552721
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400114
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111399127
1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111399738
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111398434
1-[3-(furan-2-ylmethoxy)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111398526
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111399811
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352700

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111776514) is 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCc1cc(N(C)C)nc2ccccc12.
What is the InChIKey of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is IQZRDASABGOKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-23-22(24-11-7-12-28-16-18-8-6-13-29-18)25-15-17-14-21(27(2)3)26-20-10-5-4-9-19(17)20/h4-6,8-10,13-14H,7,11-12,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 395.51 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111776514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).