N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide

C17H34N4O2 — CID 111623534

IUPACN-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCNC(C)=O
InChIInChI=1S/C17H34N4O2/c1-6-18-16(20-10-9-19-13(2)22)21-12-14-8-7-11-23-15(14)17(3,4)5/h14-15H,6-12H2,1-5H3,(H,19,22)(H2,18,20,21)
InChIKeyARWBWYBLICIQQU-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.52
Rot. Bonds6

About N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide

N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide (PubChem CID 111623534) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
PubChem CID111623534
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC NameN-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCNC(C)=O
InChIInChI=1S/C17H34N4O2/c1-6-18-16(20-10-9-19-13(2)22)21-12-14-8-7-11-23-15(14)17(3,4)5/h14-15H,6-12H2,1-5H3,(H,19,22)(H2,18,20,21)
InChIKeyARWBWYBLICIQQU-UHFFFAOYSA-N
XLogP1.52
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111624132
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111623255
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111624509
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111622935
N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111623980
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111623442
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
CID 111622990
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide (CID 111623534) is N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCNC(C)=O.
What is the InChIKey of N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide?
The InChIKey is ARWBWYBLICIQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-6-18-16(20-10-9-19-13(2)22)21-12-14-8-7-11-23-15(14)17(3,4)5/h14-15H,6-12H2,1-5H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide?
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide has a molecular weight of 326.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111623534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).