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

C19H26N2O4 — CID 99773637

IUPAC(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C19H26N2O4/c1-14-18(25-16-9-5-4-8-15(16)24-14)19(23)20-11-10-17(22)21-12-6-2-3-7-13-21/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyACLMZBBGHJVHBQ-KBXCAEBGSA-N
MW346.43 g/mol
LogP2.12
Rot. Bonds4

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

(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 99773637) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID99773637
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C19H26N2O4/c1-14-18(25-16-9-5-4-8-15(16)24-14)19(23)20-11-10-17(22)21-12-6-2-3-7-13-21/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyACLMZBBGHJVHBQ-KBXCAEBGSA-N
XLogP2.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94066775
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
(2S,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886615
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698339
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
(2S,3R)-N-[2-(ethylsulfonylamino)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38423536
N-(3-hydroxy-4-methoxybutyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103877542
2-methyl-N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55464601
2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
CID 79468465

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 99773637) is (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCCC(=O)N1CCCCCC1.
What is the InChIKey of (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ACLMZBBGHJVHBQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14-18(25-16-9-5-4-8-15(16)24-14)19(23)20-11-10-17(22)21-12-6-2-3-7-13-21/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3,(H,20,23)/t14-,18+/m0/s1.
What are the key properties of (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 99773637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).