1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C17H30N4O2 — CID 111235167

IUPAC1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC(c1ccccc1OC)N(C)C)NC(C)COC
InChIInChI=1S/C17H30N4O2/c1-13(12-22-5)20-17(18-2)19-11-15(21(3)4)14-9-7-8-10-16(14)23-6/h7-10,13,15H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeyHEHHWFLKGYQPKS-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.50
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111235167) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111235167
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC(c1ccccc1OC)N(C)C)NC(C)COC
InChIInChI=1S/C17H30N4O2/c1-13(12-22-5)20-17(18-2)19-11-15(21(3)4)14-9-7-8-10-16(14)23-6/h7-10,13,15H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeyHEHHWFLKGYQPKS-UHFFFAOYSA-N
XLogP1.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.50
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-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682641
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237883
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 110945322
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111693294
1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198839
1-[2-(2-fluorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111502172
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229202
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176583
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111237365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111235167) is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCC(c1ccccc1OC)N(C)C)NC(C)COC.
What is the InChIKey of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is HEHHWFLKGYQPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13(12-22-5)20-17(18-2)19-11-15(21(3)4)14-9-7-8-10-16(14)23-6/h7-10,13,15H,11-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 322.45 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111235167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).