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

C19H30N4O3 — CID 111906795

IUPAC2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1
InChIInChI=1S/C19H30N4O3/c1-23(2)18(24)14-22-19(21-13-16-9-6-7-11-26-16)20-12-15-8-4-5-10-17(15)25-3/h4-5,8,10,16H,6-7,9,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyGTDHHMXLEJQYQZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.39
Rot. Bonds7

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

2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111906795) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111906795
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1
InChIInChI=1S/C19H30N4O3/c1-23(2)18(24)14-22-19(21-13-16-9-6-7-11-26-16)20-12-15-8-4-5-10-17(15)25-3/h4-5,8,10,16H,6-7,9,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyGTDHHMXLEJQYQZ-UHFFFAOYSA-N
XLogP1.39
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.39
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'}

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Related Compounds

2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033379
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046468
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-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841486
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035378
N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111654709
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033771
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033435
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111906795) is 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCO1.
What is the InChIKey of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is GTDHHMXLEJQYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-23(2)18(24)14-22-19(21-13-16-9-6-7-11-26-16)20-12-15-8-4-5-10-17(15)25-3/h4-5,8,10,16H,6-7,9,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 362.47 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111906795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).