N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide

C14H18N2O4 — CID 34566020

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C14H18N2O4/c1-9(2)16-14(18)13(17)15-7-10-8-19-11-5-3-4-6-12(11)20-10/h3-6,9-10H,7-8H2,1-2H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyCIBVHXZQSUIJJX-JTQLQIEISA-N
MW278.31 g/mol
LogP0.47
Rot. Bonds3

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide (PubChem CID 34566020) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
PubChem CID34566020
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C14H18N2O4/c1-9(2)16-14(18)13(17)15-7-10-8-19-11-5-3-4-6-12(11)20-10/h3-6,9-10H,7-8H2,1-2H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyCIBVHXZQSUIJJX-JTQLQIEISA-N
XLogP0.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 108526396
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(2-methylcyclohexyl)oxamide
CID 108525087
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide (CID 34566020) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide is CC(C)NC(=O)C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide?
The InChIKey is CIBVHXZQSUIJJX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)16-14(18)13(17)15-7-10-8-19-11-5-3-4-6-12(11)20-10/h3-6,9-10H,7-8H2,1-2H3,(H,15,17)(H,16,18)/t10-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide has a molecular weight of 278.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide is sourced from PubChem (CID 34566020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).