2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

C16H31N5O2 — CID 111383938

IUPAC2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CN2CCCC2CO1
InChIInChI=1S/C16H31N5O2/c1-16(2,3)20-14(22)9-19-15(17-4)18-8-13-10-21-7-5-6-12(21)11-23-13/h12-13H,5-11H2,1-4H3,(H,20,22)(H2,17,18,19)
InChIKeyRFLXPELQKSGDKL-UHFFFAOYSA-N
MW325.46 g/mol
LogP-0.07
Rot. Bonds4

About 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111383938) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111383938
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CN2CCCC2CO1
InChIInChI=1S/C16H31N5O2/c1-16(2,3)20-14(22)9-19-15(17-4)18-8-13-10-21-7-5-6-12(21)11-23-13/h12-13H,5-11H2,1-4H3,(H,20,22)(H2,17,18,19)
InChIKeyRFLXPELQKSGDKL-UHFFFAOYSA-N
XLogP-0.07
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965649
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(tert-butylamino)acetamide
CID 78917023
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609931
1-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylguanidine
CID 97101608
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978054
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946830
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111947512
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559767
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111897010
ethyl 4-[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163727
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 79082168

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111383938) is 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CN2CCCC2CO1.
What is the InChIKey of 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is RFLXPELQKSGDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-16(2,3)20-14(22)9-19-15(17-4)18-8-13-10-21-7-5-6-12(21)11-23-13/h12-13H,5-11H2,1-4H3,(H,20,22)(H2,17,18,19).
What are the key properties of 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 325.46 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111383938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).