3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide

C20H34N4O2 — CID 109493242

IUPAC3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCC(=O)N(C)C
InChIInChI=1S/C20H34N4O2/c1-7-21-19(22-13-12-18(26)24(5)6)23-14-17(25)15-8-10-16(11-9-15)20(2,3)4/h8-11,17,25H,7,12-14H2,1-6H3,(H2,21,22,23)
InChIKeyTUUZGRRVGKXLFL-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.05
Rot. Bonds7

About 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 109493242) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID109493242
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCC(=O)N(C)C
InChIInChI=1S/C20H34N4O2/c1-7-21-19(22-13-12-18(26)24(5)6)23-14-17(25)15-8-10-16(11-9-15)20(2,3)4/h8-11,17,25H,7,12-14H2,1-6H3,(H2,21,22,23)
InChIKeyTUUZGRRVGKXLFL-UHFFFAOYSA-N
XLogP2.05
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine
CID 109492991
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 109492952
1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109493115
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 109493290
3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111890739
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 109493055
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109493214
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
CID 109493067
2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365092
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 109493155
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109493183

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide (CID 109493242) is 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCC(=O)N(C)C.
What is the InChIKey of 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is TUUZGRRVGKXLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-7-21-19(22-13-12-18(26)24(5)6)23-14-17(25)15-8-10-16(11-9-15)20(2,3)4/h8-11,17,25H,7,12-14H2,1-6H3,(H2,21,22,23).
What are the key properties of 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 362.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 109493242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).