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

C21H29ClN4O2 — CID 111755249

IUPAC1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C21H29ClN4O2/c1-23-21(24-13-15-6-11-19(27-4)20(12-15)28-5)25-14-18(26(2)3)16-7-9-17(22)10-8-16/h6-12,18H,13-14H2,1-5H3,(H2,23,24,25)
InChIKeyLGNLBNSVNDPAPI-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.33
Rot. Bonds8

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

1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111755249) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111755249
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C21H29ClN4O2/c1-23-21(24-13-15-6-11-19(27-4)20(12-15)28-5)25-14-18(26(2)3)16-7-9-17(22)10-8-16/h6-12,18H,13-14H2,1-5H3,(H2,23,24,25)
InChIKeyLGNLBNSVNDPAPI-UHFFFAOYSA-N
XLogP3.33
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.33
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'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111755256
1-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111132107
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010934
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176579
4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873590
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854309
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111590004
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176583
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111755249) is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(OC)c(OC)c1)NCC(c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is LGNLBNSVNDPAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-23-21(24-13-15-6-11-19(27-4)20(12-15)28-5)25-14-18(26(2)3)16-7-9-17(22)10-8-16/h6-12,18H,13-14H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 404.94 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).