3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C26H32IN5O2 — CID 111631749

IUPAC3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C26H31N5O2.HI/c1-3-28-26(30-15-13-20-8-6-10-22(16-20)25(32)27-2)31-18-21-9-7-12-24(17-21)33-19-23-11-4-5-14-29-23;/h4-12,14,16-17H,3,13,15,18-19H2,1-2H3,(H,27,32)(H2,28,30,31);1H
InChIKeyTZWAALYKSLTJDH-UHFFFAOYSA-N
MW573.48 g/mol
LogP3.94
Rot. Bonds10

About 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631749) has the molecular formula C26H32IN5O2 and a molecular weight of 573.48 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631749
Molecular FormulaC26H32IN5O2
Molecular Weight573.48 g/mol
Exact Mass573.16
IUPAC Name3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C26H31N5O2.HI/c1-3-28-26(30-15-13-20-8-6-10-22(16-20)25(32)27-2)31-18-21-9-7-12-24(17-21)33-19-23-11-4-5-14-29-23;/h4-12,14,16-17H,3,13,15,18-19H2,1-2H3,(H,27,32)(H2,28,30,31);1H
InChIKeyTZWAALYKSLTJDH-UHFFFAOYSA-N
XLogP3.94
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353
3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634354
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111340831
3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111192760
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
3-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632290
3-[2-[[N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631744

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631749) is 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is TZWAALYKSLTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.HI/c1-3-28-26(30-15-13-20-8-6-10-22(16-20)25(32)27-2)31-18-21-9-7-12-24(17-21)33-19-23-11-4-5-14-29-23;/h4-12,14,16-17H,3,13,15,18-19H2,1-2H3,(H,27,32)(H2,28,30,31);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 573.48 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).