(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H25NO4 — CID 129380053

IUPAC(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCOC1CCCCCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H25NO4/c20-18(17-13-22-15-9-5-6-10-16(15)23-17)19-11-12-21-14-7-3-1-2-4-8-14/h5-6,9-10,14,17H,1-4,7-8,11-13H2,(H,19,20)/t17-/m0/s1
InChIKeyBPOLPOFJAGRGBH-KRWDZBQOSA-N
MW319.40 g/mol
LogP2.68
Rot. Bonds5

About (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 129380053) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID129380053
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCOC1CCCCCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H25NO4/c20-18(17-13-22-15-9-5-6-10-16(15)23-17)19-11-12-21-14-7-3-1-2-4-8-14/h5-6,9-10,14,17H,1-4,7-8,11-13H2,(H,19,20)/t17-/m0/s1
InChIKeyBPOLPOFJAGRGBH-KRWDZBQOSA-N
XLogP2.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94633935
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113245084
N-(2-piperidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60894986

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 129380053) is (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCOC1CCCCCC1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BPOLPOFJAGRGBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25NO4/c20-18(17-13-22-15-9-5-6-10-16(15)23-17)19-11-12-21-14-7-3-1-2-4-8-14/h5-6,9-10,14,17H,1-4,7-8,11-13H2,(H,19,20)/t17-/m0/s1.
What are the key properties of (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 129380053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).