N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H24N2O3 — CID 106116188

IUPACN-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCC(CCN)CNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O3/c1-2-3-12(6-7-17)11-18-16(19)13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12H,2-3,6-9,11,17H2,1H3,(H,18,19)
InChIKeyGDLBVUSLLMBPRH-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.95
Rot. Bonds7

About N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 106116188) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID106116188
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCCC(CCN)CNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O3/c1-2-3-12(6-7-17)11-18-16(19)13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12H,2-3,6-9,11,17H2,1H3,(H,18,19)
InChIKeyGDLBVUSLLMBPRH-UHFFFAOYSA-N
XLogP1.95
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
CID 103957842
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39466436

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 106116188) is N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCCC(CCN)CNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GDLBVUSLLMBPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-3-12(6-7-17)11-18-16(19)13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12H,2-3,6-9,11,17H2,1H3,(H,18,19).
What are the key properties of N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 292.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 106116188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).