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

C22H36N4O2 — CID 111609110

IUPAC2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCCCCC1CCCC1)NCc1cccc(OCC(=O)N(C)C)c1
InChIInChI=1S/C22H36N4O2/c1-23-22(24-14-7-6-11-18-9-4-5-10-18)25-16-19-12-8-13-20(15-19)28-17-21(27)26(2)3/h8,12-13,15,18H,4-7,9-11,14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyCQPMSZUSXGGRDI-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.18
Rot. Bonds10

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

2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 111609110) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID111609110
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCCCCC1CCCC1)NCc1cccc(OCC(=O)N(C)C)c1
InChIInChI=1S/C22H36N4O2/c1-23-22(24-14-7-6-11-18-9-4-5-10-18)25-16-19-12-8-13-20(15-19)28-17-21(27)26(2)3/h8,12-13,15,18H,4-7,9-11,14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyCQPMSZUSXGGRDI-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111160851
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850
2-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111223699
2-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 110973106
2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111239934
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883
2-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111847078
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
2-[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768398
2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111261908

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 111609110) is 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is C/N=C(\NCCCCC1CCCC1)NCc1cccc(OCC(=O)N(C)C)c1.
What is the InChIKey of 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is CQPMSZUSXGGRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-23-22(24-14-7-6-11-18-9-4-5-10-18)25-16-19-12-8-13-20(15-19)28-17-21(27)26(2)3/h8,12-13,15,18H,4-7,9-11,14,16-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 388.56 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 111609110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).