1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C22H39N5O3 — CID 111765359

IUPAC1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCNC(C)(C)C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C22H39N5O3/c1-22(2,3)26-10-9-24-21(23-4)25-16-18(27-11-13-30-14-12-27)17-7-8-19(28-5)20(15-17)29-6/h7-8,15,18,26H,9-14,16H2,1-6H3,(H2,23,24,25)
InChIKeyYNUBJMXGZNMXRM-UHFFFAOYSA-N
MW421.59 g/mol
LogP1.63
Rot. Bonds9

About 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111765359) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111765359
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCNC(C)(C)C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C22H39N5O3/c1-22(2,3)26-10-9-24-21(23-4)25-16-18(27-11-13-30-14-12-27)17-7-8-19(28-5)20(15-17)29-6/h7-8,15,18,26H,9-14,16H2,1-6H3,(H2,23,24,25)
InChIKeyYNUBJMXGZNMXRM-UHFFFAOYSA-N
XLogP1.63
TPSA79.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162126
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111312805
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313025
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
CID 111313118
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111312882
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111313016
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193780
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111312829
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111313005
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111313145

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111765359) is 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCCNC(C)(C)C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is YNUBJMXGZNMXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-22(2,3)26-10-9-24-21(23-4)25-16-18(27-11-13-30-14-12-27)17-7-8-19(28-5)20(15-17)29-6/h7-8,15,18,26H,9-14,16H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 421.59 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111765359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).