N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

C23H32N4O3 — CID 111685454

IUPACN-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCC(C)Oc2cccc(C)c2)c1
InChIInChI=1S/C23H32N4O3/c1-5-25-22(28)16-29-20-10-7-9-19(13-20)15-27-23(24-4)26-14-18(3)30-21-11-6-8-17(2)12-21/h6-13,18H,5,14-16H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyHUDRXVAVIBHASP-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.64
Rot. Bonds10

About N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111685454) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111685454
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCC(C)Oc2cccc(C)c2)c1
InChIInChI=1S/C23H32N4O3/c1-5-25-22(28)16-29-20-10-7-9-19(13-20)15-27-23(24-4)26-14-18(3)30-21-11-6-8-17(2)12-21/h6-13,18H,5,14-16H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyHUDRXVAVIBHASP-UHFFFAOYSA-N
XLogP2.64
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.64
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'}

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Related Compounds

N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111686112
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373
N-ethyl-2-[3-[[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111684177
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
2-[3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111937285
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
2-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111678722
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
2-[3-[[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111680785
2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111864674
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111685454) is N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is CCNC(=O)COc1cccc(CN/C(=N/C)NCC(C)Oc2cccc(C)c2)c1.
What is the InChIKey of N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is HUDRXVAVIBHASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-25-22(28)16-29-20-10-7-9-19(13-20)15-27-23(24-4)26-14-18(3)30-21-11-6-8-17(2)12-21/h6-13,18H,5,14-16H2,1-4H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 412.53 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111685454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).