1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea

C17H23N3O4 — CID 94058373

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H23N3O4/c1-20(17(22)19-13-6-4-5-9-18-16(13)21)10-12-11-23-14-7-2-3-8-15(14)24-12/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
InChIKeyUDTLZSDQBYCENJ-OLZOCXBDSA-N
MW333.39 g/mol
LogP1.14
Rot. Bonds3

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 94058373) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID94058373
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H23N3O4/c1-20(17(22)19-13-6-4-5-9-18-16(13)21)10-12-11-23-14-7-2-3-8-15(14)24-12/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
InChIKeyUDTLZSDQBYCENJ-OLZOCXBDSA-N
XLogP1.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030533
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030634
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058385
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
CID 55793479
(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 94152365
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
CID 99994544
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51118050
N-[(3R)-2-oxoazepan-3-yl]-2H-chromene-3-carboxamide
CID 94024287
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea (CID 94058373) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea is CN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is UDTLZSDQBYCENJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-20(17(22)19-13-6-4-5-9-18-16(13)21)10-12-11-23-14-7-2-3-8-15(14)24-12/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 333.39 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94058373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).