N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide

C22H36N4O3 — CID 109484423

IUPACN-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1ccc(OCC(=O)NCC)c(OC)c1
InChIInChI=1S/C22H36N4O3/c1-6-8-9-10-11-14-26(4)22(23-3)25-16-18-12-13-19(20(15-18)28-5)29-17-21(27)24-7-2/h6,12-13,15H,1,7-11,14,16-17H2,2-5H3,(H,23,25)(H,24,27)
InChIKeyMGSOAIBMRUEFIX-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.96
Rot. Bonds13

About N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide

N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 109484423) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide
PubChem CID109484423
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1ccc(OCC(=O)NCC)c(OC)c1
InChIInChI=1S/C22H36N4O3/c1-6-8-9-10-11-14-26(4)22(23-3)25-16-18-12-13-19(20(15-18)28-5)29-17-21(27)24-7-2/h6,12-13,15H,1,7-11,14,16-17H2,2-5H3,(H,23,25)(H,24,27)
InChIKeyMGSOAIBMRUEFIX-UHFFFAOYSA-N
XLogP2.96
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 109498090
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
1-hept-6-enyl-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 109483739
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
2-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497716
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
CID 109499270
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 110964136
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide (CID 109484423) is N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide is C=CCCCCCN(C)/C(=N\C)NCc1ccc(OCC(=O)NCC)c(OC)c1.
What is the InChIKey of N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is MGSOAIBMRUEFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-6-8-9-10-11-14-26(4)22(23-3)25-16-18-12-13-19(20(15-18)28-5)29-17-21(27)24-7-2/h6,12-13,15H,1,7-11,14,16-17H2,2-5H3,(H,23,25)(H,24,27).
What are the key properties of N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide?
N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 404.56 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 109484423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).