2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C23H31IN4O2 — CID 111906782

IUPAC2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1C/N=C(\NCC(=O)N(C)C)NC1CCc2ccccc2C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-27(2)22(28)16-25-23(24-15-19-10-6-7-11-21(19)29-3)26-20-13-12-17-8-4-5-9-18(17)14-20;/h4-11,20H,12-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyVNPSVRUCKAEDKL-UHFFFAOYSA-N
MW522.43 g/mol
LogP2.99
Rot. Bonds6

About 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111906782) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111906782
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccccc1C/N=C(\NCC(=O)N(C)C)NC1CCc2ccccc2C1.I
InChIInChI=1S/C23H30N4O2.HI/c1-27(2)22(28)16-25-23(24-15-19-10-6-7-11-21(19)29-3)26-20-13-12-17-8-4-5-9-18(17)14-20;/h4-11,20H,12-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyVNPSVRUCKAEDKL-UHFFFAOYSA-N
XLogP2.99
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111357395
2-[[[2-(2-methoxyphenyl)ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907152
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111494211
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide
CID 110035725
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907628
2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769682
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841486
2-[[[2-(4-fluorophenyl)ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906820
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906916

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111906782) is 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccccc1C/N=C(\NCC(=O)N(C)C)NC1CCc2ccccc2C1.I.
What is the InChIKey of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VNPSVRUCKAEDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-27(2)22(28)16-25-23(24-15-19-10-6-7-11-21(19)29-3)26-20-13-12-17-8-4-5-9-18(17)14-20;/h4-11,20H,12-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111906782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).