2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

C19H26N4O2 — CID 111937629

IUPAC2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC(=O)NCc1ccco1
InChIInChI=1S/C19H26N4O2/c1-4-20-19(22-11-16-8-7-14(2)10-15(16)3)23-13-18(24)21-12-17-6-5-9-25-17/h5-10H,4,11-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyMTMVHAKLAXMIKK-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.27
Rot. Bonds7

About 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 111937629) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID111937629
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC(=O)NCc1ccco1
InChIInChI=1S/C19H26N4O2/c1-4-20-19(22-11-16-8-7-14(2)10-15(16)3)23-13-18(24)21-12-17-6-5-9-25-17/h5-10H,4,11-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyMTMVHAKLAXMIKK-UHFFFAOYSA-N
XLogP2.27
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.27
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

2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111198071
3-(2,4-dimethylphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 36939792
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111938261
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523
2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111847779
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine
CID 110938972
2-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111389362
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 110938971
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (CID 111937629) is 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is CCN/C(=N\Cc1ccc(C)cc1C)NCC(=O)NCc1ccco1.
What is the InChIKey of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is MTMVHAKLAXMIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-20-19(22-11-16-8-7-14(2)10-15(16)3)23-13-18(24)21-12-17-6-5-9-25-17/h5-10H,4,11-13H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 342.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 111937629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).