3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

C17H26N4O2 — CID 111950369

IUPAC3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC1Cc2ccccc2O1
InChIInChI=1S/C17H26N4O2/c1-3-9-19-16(22)8-10-20-17(18-2)21-12-14-11-13-6-4-5-7-15(13)23-14/h4-7,14H,3,8-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyQEUYIFWPTIWWFX-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.07
Rot. Bonds7

About 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111950369) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
PubChem CID111950369
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC1Cc2ccccc2O1
InChIInChI=1S/C17H26N4O2/c1-3-9-19-16(22)8-10-20-17(18-2)21-12-14-11-13-6-4-5-7-15(13)23-14/h4-7,14H,3,8-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyQEUYIFWPTIWWFX-UHFFFAOYSA-N
XLogP1.07
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.07
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

N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111950398
methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111950174
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111949083
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111948873
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111949943
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111949082
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111950001
N-[4-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950539
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (CID 111950369) is 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCC1Cc2ccccc2O1.
What is the InChIKey of 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is QEUYIFWPTIWWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-9-19-16(22)8-10-20-17(18-2)21-12-14-11-13-6-4-5-7-15(13)23-14/h4-7,14H,3,8-12H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 318.42 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111950369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).