N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide

C17H21BrN2O4 — CID 38807282

IUPACN-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide
SMILESO=C(CCNC(=O)C1CCCC1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H21BrN2O4/c18-12-9-14-15(24-8-7-23-14)10-13(12)20-16(21)5-6-19-17(22)11-3-1-2-4-11/h9-11H,1-8H2,(H,19,22)(H,20,21)
InChIKeyYABXQMLZJPGDCL-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.86
Rot. Bonds5

About N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide

N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide (PubChem CID 38807282) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide
PubChem CID38807282
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC NameN-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide
SMILESO=C(CCNC(=O)C1CCCC1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H21BrN2O4/c18-12-9-14-15(24-8-7-23-14)10-13(12)20-16(21)5-6-19-17(22)11-3-1-2-4-11/h9-11H,1-8H2,(H,19,22)(H,20,21)
InChIKeyYABXQMLZJPGDCL-UHFFFAOYSA-N
XLogP2.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclopentanecarboxamide
CID 38766641
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclohexanecarboxamide
CID 110370597
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 41176398
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 32766427
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
3-[3-(cyclopentanecarbonylamino)propanoylamino]thiophene-2-carboxylic acid
CID 43171781
ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
CID 33180296
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide
CID 64561845
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093579
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
CID 47198970

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide (CID 38807282) is N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide is O=C(CCNC(=O)C1CCCC1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide?
The InChIKey is YABXQMLZJPGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c18-12-9-14-15(24-8-7-23-14)10-13(12)20-16(21)5-6-19-17(22)11-3-1-2-4-11/h9-11H,1-8H2,(H,19,22)(H,20,21).
What are the key properties of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide?
N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide has a molecular weight of 397.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide is sourced from PubChem (CID 38807282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).