1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine

C17H30N4O2 — CID 111126649

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)NC(C)C
InChIInChI=1S/C17H30N4O2/c1-12(2)20-17(18-3)19-11-14(21(4)5)13-8-9-15(22-6)16(10-13)23-7/h8-10,12,14H,11H2,1-7H3,(H2,18,19,20)
InChIKeyZSXYXCLCPKDNQE-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.88
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111126649) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111126649
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)NC(C)C
InChIInChI=1S/C17H30N4O2/c1-12(2)20-17(18-3)19-11-14(21(4)5)13-8-9-15(22-6)16(10-13)23-7/h8-10,12,14H,11H2,1-7H3,(H2,18,19,20)
InChIKeyZSXYXCLCPKDNQE-UHFFFAOYSA-N
XLogP1.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.88
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-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203240
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978522
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111868191
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472441
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402167
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111590004
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316482
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873590
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856713

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine (CID 111126649) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)NC(C)C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is ZSXYXCLCPKDNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12(2)20-17(18-3)19-11-14(21(4)5)13-8-9-15(22-6)16(10-13)23-7/h8-10,12,14H,11H2,1-7H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 322.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111126649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).