2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H31IN4O3 — CID 110034864

IUPAC2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1cccc2c1OCCCO2)NCC(=O)N(C)C.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-5-10-20-19(22-14-17(24)23(2)3)21-13-15-8-6-9-16-18(15)26-12-7-11-25-16;/h6,8-9H,4-5,7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyXGQYLJNWJOZBKM-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.39
Rot. Bonds7

About 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034864) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034864
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1cccc2c1OCCCO2)NCC(=O)N(C)C.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-5-10-20-19(22-14-17(24)23(2)3)21-13-15-8-6-9-16-18(15)26-12-7-11-25-16;/h6,8-9H,4-5,7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyXGQYLJNWJOZBKM-UHFFFAOYSA-N
XLogP2.39
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033362
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111564771
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111577852
2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035251
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177
2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034738
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195
2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365662
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398
2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963843
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034864) is 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\Cc1cccc2c1OCCCO2)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XGQYLJNWJOZBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-4-5-10-20-19(22-14-17(24)23(2)3)21-13-15-8-6-9-16-18(15)26-12-7-11-25-16;/h6,8-9H,4-5,7,10-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).