N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C19H33IN4O — CID 111127738

IUPACN-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-7-9-16(6-2)13-21-19(20-4)22-14-17-10-8-11-18(12-17)23-15(3)24;/h8,10-12,16H,5-7,9,13-14H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeySGHSAVSDNXDSMR-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.14
Rot. Bonds9

About N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111127738) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111127738
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC NameN-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-5-7-9-16(6-2)13-21-19(20-4)22-14-17-10-8-11-18(12-17)23-15(3)24;/h8,10-12,16H,5-7,9,13-14H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeySGHSAVSDNXDSMR-UHFFFAOYSA-N
XLogP4.14
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111127683
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127852
N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111128133
N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
CID 111212921
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111124880
N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111233234
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111127552
1-(2-ethylhexyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111127734
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
N-[3-[[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111894617
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 110941954

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111127738) is N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is CCCCC(CC)CN/C(=N\C)NCc1cccc(NC(C)=O)c1.I.
What is the InChIKey of N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is SGHSAVSDNXDSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-5-7-9-16(6-2)13-21-19(20-4)22-14-17-10-8-11-18(12-17)23-15(3)24;/h8,10-12,16H,5-7,9,13-14H2,1-4H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111127738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).