2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C25H31IN4O2 — CID 110037918

IUPAC2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2ccc3ccccc3c2)cc1.I
InChIInChI=1S/C25H30N4O2.HI/c1-18(21-12-11-20-7-5-6-8-22(20)15-21)28-25(27-17-24(30)29(2)3)26-16-19-9-13-23(31-4)14-10-19;/h5-15,18H,16-17H2,1-4H3,(H2,26,27,28);1H
InChIKeyGYNDUUNPZQFUFO-UHFFFAOYSA-N
MW546.45 g/mol
LogP4.35
Rot. Bonds7

About 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037918) has the molecular formula C25H31IN4O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110037918
Molecular FormulaC25H31IN4O2
Molecular Weight546.45 g/mol
Exact Mass546.15
IUPAC Name2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2ccc3ccccc3c2)cc1.I
InChIInChI=1S/C25H30N4O2.HI/c1-18(21-12-11-20-7-5-6-8-22(20)15-21)28-25(27-17-24(30)29(2)3)26-16-19-9-13-23(31-4)14-10-19;/h5-15,18H,16-17H2,1-4H3,(H2,26,27,28);1H
InChIKeyGYNDUUNPZQFUFO-UHFFFAOYSA-N
XLogP4.35
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.35
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-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038287
2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038306
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111545959
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111641258
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842493
2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110049222
2-(4-methoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 974464
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545804
2-[[N'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110047041

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037918) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2ccc3ccccc3c2)cc1.I.
What is the InChIKey of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GYNDUUNPZQFUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.HI/c1-18(21-12-11-20-7-5-6-8-22(20)15-21)28-25(27-17-24(30)29(2)3)26-16-19-9-13-23(31-4)14-10-19;/h5-15,18H,16-17H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).