2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

C21H27IN4O2 — CID 110953461

IUPAC2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(OCC(=O)NC2CC2)c1.I
InChIInChI=1S/C21H26N4O2.HI/c1-22-21(23-13-16-6-3-2-4-7-16)24-14-17-8-5-9-19(12-17)27-15-20(26)25-18-10-11-18;/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYKFLYLPHODXZRJ-UHFFFAOYSA-N
MW494.38 g/mol
LogP2.83
Rot. Bonds8

About 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide

2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (PubChem CID 110953461) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
PubChem CID110953461
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(OCC(=O)NC2CC2)c1.I
InChIInChI=1S/C21H26N4O2.HI/c1-22-21(23-13-16-6-3-2-4-7-16)24-14-17-8-5-9-19(12-17)27-15-20(26)25-18-10-11-18;/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYKFLYLPHODXZRJ-UHFFFAOYSA-N
XLogP2.83
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 52.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 110969366
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111856724
N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111172764
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111557055
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
2-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111883251
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111705064
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111276479
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111686112

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide (CID 110953461) is 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is C/N=C(\NCc1ccccc1)NCc1cccc(OCC(=O)NC2CC2)c1.I.
What is the InChIKey of 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is YKFLYLPHODXZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.HI/c1-22-21(23-13-16-6-3-2-4-7-16)24-14-17-8-5-9-19(12-17)27-15-20(26)25-18-10-11-18;/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide?
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 110953461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).