2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

C20H31IN6O — CID 111383571

IUPAC2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(/NCCc1nccn1Cc1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H30N6O.HI/c1-20(2,3)25-18(27)14-24-19(21-4)23-11-10-17-22-12-13-26(17)15-16-8-6-5-7-9-16;/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,25,27)(H2,21,23,24);1H
InChIKeyOPRWOMRDVXYTLM-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.17
Rot. Bonds7

About 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111383571) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111383571
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC Name2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(/NCCc1nccn1Cc1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H30N6O.HI/c1-20(2,3)25-18(27)14-24-19(21-4)23-11-10-17-22-12-13-26(17)15-16-8-6-5-7-9-16;/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,25,27)(H2,21,23,24);1H
InChIKeyOPRWOMRDVXYTLM-UHFFFAOYSA-N
XLogP2.17
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.17
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474090
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942587
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404907
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339368
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224755
N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111193428
N-[2-(1-benzylimidazol-2-yl)ethyl]acetamide;ethane
CID 144709422
N-tert-butyl-2-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111385622
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110987447
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376625
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
CID 111575134

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111383571) is 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is C/N=C(/NCCc1nccn1Cc1ccccc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is OPRWOMRDVXYTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-20(2,3)25-18(27)14-24-19(21-4)23-11-10-17-22-12-13-26(17)15-16-8-6-5-7-9-16;/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,25,27)(H2,21,23,24);1H.
What are the key properties of 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111383571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).