N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide

C17H22N4OS — CID 44599937

IUPACN'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide
SMILESCCNCCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C17H22N4OS/c1-2-19-7-8-21-9-10-22-15-12-13(5-6-14(15)21)20-17(18)16-4-3-11-23-16/h3-6,11-12,19H,2,7-10H2,1H3,(H2,18,20)
InChIKeySVSDOBDCHUJTMR-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.59
Rot. Bonds6

About N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide

N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide (PubChem CID 44599937) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide
PubChem CID44599937
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide
SMILESCCNCCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21
InChIInChI=1S/C17H22N4OS/c1-2-19-7-8-21-9-10-22-15-12-13(5-6-14(15)21)20-17(18)16-4-3-11-23-16/h3-6,11-12,19H,2,7-10H2,1H3,(H2,18,20)
InChIKeySVSDOBDCHUJTMR-UHFFFAOYSA-N
XLogP2.59
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide (CID 44599937) is N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide is CCNCCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21.
What is the InChIKey of N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
The InChIKey is SVSDOBDCHUJTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-2-19-7-8-21-9-10-22-15-12-13(5-6-14(15)21)20-17(18)16-4-3-11-23-16/h3-6,11-12,19H,2,7-10H2,1H3,(H2,18,20).
What are the key properties of N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide?
N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide has a molecular weight of 330.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 44599937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).