2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C23H38N4O3 — CID 110045383

IUPAC2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCOc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NC1CCCCC1C
InChIInChI=1S/C23H38N4O3/c1-17-10-11-19(21(14-17)30-13-12-29-5)15-24-23(25-16-22(28)27(3)4)26-20-9-7-6-8-18(20)2/h10-11,14,18,20H,6-9,12-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyKYFYWHRROZDVMB-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.72
Rot. Bonds9

About 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045383) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045383
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCOc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NC1CCCCC1C
InChIInChI=1S/C23H38N4O3/c1-17-10-11-19(21(14-17)30-13-12-29-5)15-24-23(25-16-22(28)27(3)4)26-20-9-7-6-8-18(20)2/h10-11,14,18,20H,6-9,12-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyKYFYWHRROZDVMB-UHFFFAOYSA-N
XLogP2.72
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.72
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'}

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Related Compounds

2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046508
2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045372
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842973
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045376
2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045180
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046466
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111770084
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058619
2-[[N'-[(3-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769980
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045209

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045383) is 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide is COCCOc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NC1CCCCC1C.
What is the InChIKey of 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is KYFYWHRROZDVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-17-10-11-19(21(14-17)30-13-12-29-5)15-24-23(25-16-22(28)27(3)4)26-20-9-7-6-8-18(20)2/h10-11,14,18,20H,6-9,12-13,15-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 418.58 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).