N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

C20H34N4O2 — CID 111128133

IUPACN-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C20H34N4O2/c1-6-8-9-16(7-2)13-22-20(21-4)23-14-17-10-11-19(26-5)18(12-17)24-15(3)25/h10-12,16H,6-9,13-14H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyGYYFCJZFWRCCFB-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.54
Rot. Bonds10

About N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 111128133) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID111128133
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC NameN-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C20H34N4O2/c1-6-8-9-16(7-2)13-22-20(21-4)23-14-17-10-11-19(26-5)18(12-17)24-15(3)25/h10-12,16H,6-9,13-14H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyGYYFCJZFWRCCFB-UHFFFAOYSA-N
XLogP3.54
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.54
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

N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850
N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111127738
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111127552
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
N-[2-methoxy-5-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111173719
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111692378
methyl 5-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111890874
N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111420649
N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 71876058
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (CID 111128133) is N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is CCCCC(CC)CN/C(=N\C)NCc1ccc(OC)c(NC(C)=O)c1.
What is the InChIKey of N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is GYYFCJZFWRCCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-6-8-9-16(7-2)13-22-20(21-4)23-14-17-10-11-19(26-5)18(12-17)24-15(3)25/h10-12,16H,6-9,13-14H2,1-5H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 362.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 111128133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).