2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide

C24H41N5O3 — CID 111936365

IUPAC2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCC(CC)C(CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1)N1CCOCC1
InChIInChI=1S/C24H41N5O3/c1-6-20(7-2)22(29-11-13-31-14-12-29)17-27-24(25-3)26-16-19-9-8-10-21(15-19)32-18-23(30)28(4)5/h8-10,15,20,22H,6-7,11-14,16-18H2,1-5H3,(H2,25,26,27)
InChIKeySPFTZRRRJKGQAS-UHFFFAOYSA-N
MW447.62 g/mol
LogP1.96
Rot. Bonds11

About 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide

2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 111936365) has the molecular formula C24H41N5O3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID111936365
Molecular FormulaC24H41N5O3
Molecular Weight447.62 g/mol
Exact Mass447.32
IUPAC Name2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCC(CC)C(CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1)N1CCOCC1
InChIInChI=1S/C24H41N5O3/c1-6-20(7-2)22(29-11-13-31-14-12-29)17-27-24(25-3)26-16-19-9-8-10-21(15-19)32-18-23(30)28(4)5/h8-10,15,20,22H,6-7,11-14,16-18H2,1-5H3,(H2,25,26,27)
InChIKeySPFTZRRRJKGQAS-UHFFFAOYSA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111936364
3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936681
N-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111936249
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111357047
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111843746
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111936499
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111936498
3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111936273
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 111936365) is 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is CCC(CC)C(CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1)N1CCOCC1.
What is the InChIKey of 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is SPFTZRRRJKGQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O3/c1-6-20(7-2)22(29-11-13-31-14-12-29)17-27-24(25-3)26-16-19-9-8-10-21(15-19)32-18-23(30)28(4)5/h8-10,15,20,22H,6-7,11-14,16-18H2,1-5H3,(H2,25,26,27).
What are the key properties of 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 447.62 g/mol, XLogP of 1.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 111936365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).