2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C18H31N5O3 — CID 110045079

IUPAC2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1noc(CC)c1C/N=C(\NCC(=O)N(C)C)NCC1CCCO1
InChIInChI=1S/C18H31N5O3/c1-5-15-14(16(6-2)26-22-15)11-20-18(21-12-17(24)23(3)4)19-10-13-8-7-9-25-13/h13H,5-12H2,1-4H3,(H2,19,20,21)
InChIKeyHFYLPGDKARVTBU-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.10
Rot. Bonds8

About 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045079) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045079
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1noc(CC)c1C/N=C(\NCC(=O)N(C)C)NCC1CCCO1
InChIInChI=1S/C18H31N5O3/c1-5-15-14(16(6-2)26-22-15)11-20-18(21-12-17(24)23(3)4)19-10-13-8-7-9-25-13/h13H,5-12H2,1-4H3,(H2,19,20,21)
InChIKeyHFYLPGDKARVTBU-UHFFFAOYSA-N
XLogP1.10
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.10
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-cyclohexyl-N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045061
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036630
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045067
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110034360
N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111654709
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
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033771
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033379

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045079) is 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCc1noc(CC)c1C/N=C(\NCC(=O)N(C)C)NCC1CCCO1.
What is the InChIKey of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is HFYLPGDKARVTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-5-15-14(16(6-2)26-22-15)11-20-18(21-12-17(24)23(3)4)19-10-13-8-7-9-25-13/h13H,5-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 365.48 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).