N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C18H29IN4O2 — CID 111950398

IUPACN-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C18H28N4O2.HI/c1-18(2,3)16(23)20-9-10-21-17(19-4)22-12-14-11-13-7-5-6-8-15(13)24-14;/h5-8,14H,9-12H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyBUVGUENSIBSPJK-UHFFFAOYSA-N
MW460.36 g/mol
LogP1.94
Rot. Bonds5

About N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111950398) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111950398
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC NameN-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C18H28N4O2.HI/c1-18(2,3)16(23)20-9-10-21-17(19-4)22-12-14-11-13-7-5-6-8-15(13)24-14;/h5-8,14H,9-12H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyBUVGUENSIBSPJK-UHFFFAOYSA-N
XLogP1.94
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', '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
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
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
3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111950369
N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107
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-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405444
1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950470
N-[4-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950539

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111950398) is N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NCC1Cc2ccccc2O1.I.
What is the InChIKey of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is BUVGUENSIBSPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-18(2,3)16(23)20-9-10-21-17(19-4)22-12-14-11-13-7-5-6-8-15(13)24-14;/h5-8,14H,9-12H2,1-4H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111950398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).