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

C22H35IN4O3 — CID 110033362

IUPAC2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1cccc2c1OCCCO2)NCC1CCCCC1.I
InChIInChI=1S/C22H34N4O3.HI/c1-26(2)20(27)16-25-22(23-14-17-8-4-3-5-9-17)24-15-18-10-6-11-19-21(18)29-13-7-12-28-19;/h6,10-11,17H,3-5,7-9,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQCCFGXKBLNDIAS-UHFFFAOYSA-N
MW530.45 g/mol
LogP3.17
Rot. Bonds6

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

2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110033362) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110033362
Molecular FormulaC22H35IN4O3
Molecular Weight530.45 g/mol
Exact Mass530.18
IUPAC Name2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1cccc2c1OCCCO2)NCC1CCCCC1.I
InChIInChI=1S/C22H34N4O3.HI/c1-26(2)20(27)16-25-22(23-14-17-8-4-3-5-9-17)24-15-18-10-6-11-19-21(18)29-13-7-12-28-19;/h6,10-11,17H,3-5,7-9,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQCCFGXKBLNDIAS-UHFFFAOYSA-N
XLogP3.17
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

2-[[N-butyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034864
2-[[N-(cyclohexylmethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863137
methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate
CID 111860555
2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045372
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364653
2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045824
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
2-[[N-(cyclohexylmethyl)-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033737
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051223
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037137
2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110033362) is 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1cccc2c1OCCCO2)NCC1CCCCC1.I.
What is the InChIKey of 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QCCFGXKBLNDIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-26(2)20(27)16-25-22(23-14-17-8-4-3-5-9-17)24-15-18-10-6-11-19-21(18)29-13-7-12-28-19;/h6,10-11,17H,3-5,7-9,12-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(cyclohexylmethyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110033362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).