(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H26N2O3 — CID 41368308

IUPAC(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H26N2O3/c21-18(17-14-22-15-8-3-4-9-16(15)23-17)19-10-7-13-20-11-5-1-2-6-12-20/h3-4,8-9,17H,1-2,5-7,10-14H2,(H,19,21)/t17-/m1/s1
InChIKeyYLAKKHYHOPTGPM-QGZVFWFLSA-N
MW318.42 g/mol
LogP2.21
Rot. Bonds5

About (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41368308) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41368308
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H26N2O3/c21-18(17-14-22-15-8-3-4-9-16(15)23-17)19-10-7-13-20-11-5-1-2-6-12-20/h3-4,8-9,17H,1-2,5-7,10-14H2,(H,19,21)/t17-/m1/s1
InChIKeyYLAKKHYHOPTGPM-QGZVFWFLSA-N
XLogP2.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.21
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

(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
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-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43173377
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94005333
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089171
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 129380053
N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
CID 3076222
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41368308) is (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCCN1CCCCCC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YLAKKHYHOPTGPM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-18(17-14-22-15-8-3-4-9-16(15)23-17)19-10-7-13-20-11-5-1-2-6-12-20/h3-4,8-9,17H,1-2,5-7,10-14H2,(H,19,21)/t17-/m1/s1.
What are the key properties of (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41368308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).