5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H20BrNO4 — CID 136547662

IUPAC5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOC1(C(C)NC(=O)c2cc(Br)c3c(c2)OCCO3)CCC1
InChIInChI=1S/C16H20BrNO4/c1-10(16(20-2)4-3-5-16)18-15(19)11-8-12(17)14-13(9-11)21-6-7-22-14/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyUYPYAQBQHRBIHV-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.91
Rot. Bonds4

About 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 136547662) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID136547662
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOC1(C(C)NC(=O)c2cc(Br)c3c(c2)OCCO3)CCC1
InChIInChI=1S/C16H20BrNO4/c1-10(16(20-2)4-3-5-16)18-15(19)11-8-12(17)14-13(9-11)21-6-7-22-14/h8-10H,3-7H2,1-2H3,(H,18,19)
InChIKeyUYPYAQBQHRBIHV-UHFFFAOYSA-N
XLogP2.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714
5-methoxy-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 35235568
N-[(1S)-1-(1-methoxycyclobutyl)ethyl]-5-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 164629912

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 136547662) is 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COC1(C(C)NC(=O)c2cc(Br)c3c(c2)OCCO3)CCC1.
What is the InChIKey of 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is UYPYAQBQHRBIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-10(16(20-2)4-3-5-16)18-15(19)11-8-12(17)14-13(9-11)21-6-7-22-14/h8-10H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 370.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 136547662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).