2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

C23H29ClN4O2 — CID 111640000

IUPAC2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NCC2(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H29ClN4O2/c1-3-26-21(29)15-30-20-9-4-6-17(12-20)14-27-22(25-2)28-16-23(10-11-23)18-7-5-8-19(24)13-18/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyQBMWMGUZRUDFLJ-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.25
Rot. Bonds9

About 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (PubChem CID 111640000) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
PubChem CID111640000
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NCC2(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H29ClN4O2/c1-3-26-21(29)15-30-20-9-4-6-17(12-20)14-27-22(25-2)28-16-23(10-11-23)18-7-5-8-19(24)13-18/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyQBMWMGUZRUDFLJ-UHFFFAOYSA-N
XLogP3.25
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.25
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

3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111639772
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111856724
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856762
2-[3-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985882
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111640454
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
CID 111371892
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111639903
2-(3-chlorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 2632938
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111856962

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (CID 111640000) is 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1cccc(CN/C(=N\C)NCC2(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is QBMWMGUZRUDFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-3-26-21(29)15-30-20-9-4-6-17(12-20)14-27-22(25-2)28-16-23(10-11-23)18-7-5-8-19(24)13-18/h4-9,12-13H,3,10-11,14-16H2,1-2H3,(H,26,29)(H2,25,27,28).
What are the key properties of 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 428.96 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 111640000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).