2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H29IN4O2 — CID 109382961

IUPAC2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-21(2)17(23)12-20-18(19-11-15-7-5-4-6-8-15)22(3)13-16-9-10-24-14-16;/h4-8,16H,9-14H2,1-3H3,(H,19,20);1H
InChIKeyBYAKKVDSUZWCIP-UHFFFAOYSA-N
MW460.36 g/mol
LogP1.81
Rot. Bonds6

About 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109382961) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109382961
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H28N4O2.HI/c1-21(2)17(23)12-20-18(19-11-15-7-5-4-6-8-15)22(3)13-16-9-10-24-14-16;/h4-8,16H,9-14H2,1-3H3,(H,19,20);1H
InChIKeyBYAKKVDSUZWCIP-UHFFFAOYSA-N
XLogP1.81
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
CID 109386839
N-methyl-N-(oxolan-3-ylmethyl)-2-phenylacetamide
CID 110875875
3-ethyl-1-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382037
3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381824
2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 111159495
3-ethyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384793
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382166

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 109382961) is 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BYAKKVDSUZWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-21(2)17(23)12-20-18(19-11-15-7-5-4-6-8-15)22(3)13-16-9-10-24-14-16;/h4-8,16H,9-14H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109382961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).