1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea

C18H27N3O4 — CID 94028425

IUPAC1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
SMILESC[C@@H](NC(=O)NC[C@H](C)N1CCOCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27N3O4/c1-13(21-5-7-23-8-6-21)12-19-18(22)20-14(2)15-3-4-16-17(11-15)25-10-9-24-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H2,19,20,22)/t13-,14+/m0/s1
InChIKeyMXFGCBBFDJGIRN-UONOGXRCSA-N
MW349.43 g/mol
LogP1.54
Rot. Bonds5

About 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea (PubChem CID 94028425) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
PubChem CID94028425
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
SMILESC[C@@H](NC(=O)NC[C@H](C)N1CCOCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27N3O4/c1-13(21-5-7-23-8-6-21)12-19-18(22)20-14(2)15-3-4-16-17(11-15)25-10-9-24-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H2,19,20,22)/t13-,14+/m0/s1
InChIKeyMXFGCBBFDJGIRN-UONOGXRCSA-N
XLogP1.54
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 51077475
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
CID 94039006
1-(2-hydroxy-1-phenylethyl)-3-(2-morpholin-4-ylpropyl)urea
CID 87003592
1-[(2R)-2-morpholin-4-ylpropyl]-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 94028317
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(furan-3-ylmethyl)urea
CID 51083677
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylpropyl)cyclopentane-1-carboxamide
CID 56684429
1-[(2S)-2-morpholin-4-yl-2-phenylethyl]-3-[(1R)-1-phenylethyl]urea
CID 51934988
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The IUPAC name of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea (CID 94028425) is 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea is C[C@@H](NC(=O)NC[C@H](C)N1CCOCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The InChIKey is MXFGCBBFDJGIRN-UONOGXRCSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(21-5-7-23-8-6-21)12-19-18(22)20-14(2)15-3-4-16-17(11-15)25-10-9-24-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H2,19,20,22)/t13-,14+/m0/s1.
What are the key properties of 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea?
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea has a molecular weight of 349.43 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea is sourced from PubChem (CID 94028425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).