2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide

C23H30N4O3 — CID 111555919

IUPAC2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C23H30N4O3/c1-3-15-29-21-8-6-5-7-19(21)16-27-23(25-4-2)26-14-13-18-9-11-20(12-10-18)30-17-22(24)28/h3,5-12H,1,4,13-17H2,2H3,(H2,24,28)(H2,25,26,27)
InChIKeyGNDVMVPXBWEDCC-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.41
Rot. Bonds12

About 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111555919) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111555919
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C23H30N4O3/c1-3-15-29-21-8-6-5-7-19(21)16-27-23(25-4-2)26-14-13-18-9-11-20(12-10-18)30-17-22(24)28/h3,5-12H,1,4,13-17H2,2H3,(H2,24,28)(H2,25,26,27)
InChIKeyGNDVMVPXBWEDCC-UHFFFAOYSA-N
XLogP2.41
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111635755
N-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556391
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
2-[4-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111257194
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111982990
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111982936
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170036
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556544
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111555919) is 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide is C=CCOc1ccccc1C/N=C(\NCC)NCCc1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is GNDVMVPXBWEDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-15-29-21-8-6-5-7-19(21)16-27-23(25-4-2)26-14-13-18-9-11-20(12-10-18)30-17-22(24)28/h3,5-12H,1,4,13-17H2,2H3,(H2,24,28)(H2,25,26,27).
What are the key properties of 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111555919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).