N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide

C19H27BrN2O4 — CID 91642758

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
SMILESCC(C)CC1COCCN1C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H27BrN2O4/c1-12(2)8-14-11-24-5-4-22(14)19(23)21-13(3)15-9-17-18(10-16(15)20)26-7-6-25-17/h9-10,12-14H,4-8,11H2,1-3H3,(H,21,23)
InChIKeyOOSBQEAIZQFNQH-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.74
Rot. Bonds4

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide (PubChem CID 91642758) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
PubChem CID91642758
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
SMILESCC(C)CC1COCCN1C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H27BrN2O4/c1-12(2)8-14-11-24-5-4-22(14)19(23)21-13(3)15-9-17-18(10-16(15)20)26-7-6-25-17/h9-10,12-14H,4-8,11H2,1-3H3,(H,21,23)
InChIKeyOOSBQEAIZQFNQH-UHFFFAOYSA-N
XLogP3.74
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide (CID 91642758) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide is CC(C)CC1COCCN1C(=O)NC(C)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide?
The InChIKey is OOSBQEAIZQFNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-12(2)8-14-11-24-5-4-22(14)19(23)21-13(3)15-9-17-18(10-16(15)20)26-7-6-25-17/h9-10,12-14H,4-8,11H2,1-3H3,(H,21,23).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide has a molecular weight of 427.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide is sourced from PubChem (CID 91642758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).