(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate

C19H19ClN2O5 — CID 7805434

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate
SMILESO=C(NCCC(=O)OCc1cc(Cl)cc2c1OCOC2)Nc1ccccc1
InChIInChI=1S/C19H19ClN2O5/c20-15-8-13-10-25-12-27-18(13)14(9-15)11-26-17(23)6-7-21-19(24)22-16-4-2-1-3-5-16/h1-5,8-9H,6-7,10-12H2,(H2,21,22,24)
InChIKeyNDQARXUMSAMWFT-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.46
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate (PubChem CID 7805434) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate
PubChem CID7805434
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate
SMILESO=C(NCCC(=O)OCc1cc(Cl)cc2c1OCOC2)Nc1ccccc1
InChIInChI=1S/C19H19ClN2O5/c20-15-8-13-10-25-12-27-18(13)14(9-15)11-26-17(23)6-7-21-19(24)22-16-4-2-1-3-5-16/h1-5,8-9H,6-7,10-12H2,(H2,21,22,24)
InChIKeyNDQARXUMSAMWFT-UHFFFAOYSA-N
XLogP3.46
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)methyl 3-(phenylcarbamoylamino)propanoate
CID 7805492
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635259
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate
CID 97014707
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
CID 55308827

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate (CID 7805434) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate is O=C(NCCC(=O)OCc1cc(Cl)cc2c1OCOC2)Nc1ccccc1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate?
The InChIKey is NDQARXUMSAMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c20-15-8-13-10-25-12-27-18(13)14(9-15)11-26-17(23)6-7-21-19(24)22-16-4-2-1-3-5-16/h1-5,8-9H,6-7,10-12H2,(H2,21,22,24).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate has a molecular weight of 390.82 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 7805434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).