1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea

C16H21N3O4 — CID 94030634

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C16H21N3O4/c1-19(9-11-5-6-13-14(8-11)23-10-22-13)16(21)18-12-4-2-3-7-17-15(12)20/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,20)(H,18,21)/t12-/m1/s1
InChIKeyXDJZIEUABLGYHV-GFCCVEGCSA-N
MW319.36 g/mol
LogP1.23
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea (PubChem CID 94030634) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
PubChem CID94030634
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C16H21N3O4/c1-19(9-11-5-6-13-14(8-11)23-10-22-13)16(21)18-12-4-2-3-7-17-15(12)20/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,20)(H,18,21)/t12-/m1/s1
InChIKeyXDJZIEUABLGYHV-GFCCVEGCSA-N
XLogP1.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 51083748
1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 71935595
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058373
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea
CID 97022247
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
2-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 51084112
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-methyl-3-(2-oxopyrrolidin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 122569454
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea
CID 49136959
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethylpyrrolidine-3-carboxamide
CID 79388521

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea (CID 94030634) is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea is CN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCCCNC1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
The InChIKey is XDJZIEUABLGYHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-19(9-11-5-6-13-14(8-11)23-10-22-13)16(21)18-12-4-2-3-7-17-15(12)20/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,20)(H,18,21)/t12-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea has a molecular weight of 319.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94030634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).