2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C20H32N4O4 — CID 110033379

IUPAC2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCCCO2)c(OC)c1
InChIInChI=1S/C20H32N4O4/c1-24(2)19(25)14-23-20(22-13-17-7-5-6-10-28-17)21-12-15-8-9-16(26-3)11-18(15)27-4/h8-9,11,17H,5-7,10,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyWPJLJPDTYMGQQZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.40
Rot. Bonds8

About 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033379) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033379
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCCCO2)c(OC)c1
InChIInChI=1S/C20H32N4O4/c1-24(2)19(25)14-23-20(22-13-17-7-5-6-10-28-17)21-12-15-8-9-16(26-3)11-18(15)27-4/h8-9,11,17H,5-7,10,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyWPJLJPDTYMGQQZ-UHFFFAOYSA-N
XLogP1.40
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046468
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035378
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033435
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544778
2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963843
2-[[N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963849
2-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 46418634

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033379) is 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CCCCO2)c(OC)c1.
What is the InChIKey of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is WPJLJPDTYMGQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-24(2)19(25)14-23-20(22-13-17-7-5-6-10-28-17)21-12-15-8-9-16(26-3)11-18(15)27-4/h8-9,11,17H,5-7,10,12-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 392.50 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).