1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine

C24H31N5O2 — CID 111773464

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C24H31N5O2/c1-25-24(26-13-12-17-10-11-21(30-4)22(14-17)31-5)27-16-18-15-23(29(2)3)28-20-9-7-6-8-19(18)20/h6-11,14-15H,12-13,16H2,1-5H3,(H2,25,26,27)
InChIKeySNKDYMSCYAMFMQ-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.23
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine (PubChem CID 111773464) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine
PubChem CID111773464
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C24H31N5O2/c1-25-24(26-13-12-17-10-11-21(30-4)22(14-17)31-5)27-16-18-15-23(29(2)3)28-20-9-7-6-8-19(18)20/h6-11,14-15H,12-13,16H2,1-5H3,(H2,25,26,27)
InChIKeySNKDYMSCYAMFMQ-UHFFFAOYSA-N
XLogP3.23
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968551
1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111776801
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111213390
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964460
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111213857
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214849
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602935

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine (CID 111773464) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine is C/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc(N(C)C)nc2ccccc12.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine?
The InChIKey is SNKDYMSCYAMFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-25-24(26-13-12-17-10-11-21(30-4)22(14-17)31-5)27-16-18-15-23(29(2)3)28-20-9-7-6-8-19(18)20/h6-11,14-15H,12-13,16H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine has a molecular weight of 421.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111773464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).