1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea

C18H27N3O4 — CID 94096042

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NC[C@H](C)N1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-3-20(12-15-4-5-16-17(10-15)25-13-24-16)18(22)19-11-14(2)21-6-8-23-9-7-21/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyJYLIAPUKSSKSMH-AWEZNQCLSA-N
MW349.43 g/mol
LogP1.67
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea (PubChem CID 94096042) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea
PubChem CID94096042
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NC[C@H](C)N1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-3-20(12-15-4-5-16-17(10-15)25-13-24-16)18(22)19-11-14(2)21-6-8-23-9-7-21/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyJYLIAPUKSSKSMH-AWEZNQCLSA-N
XLogP1.67
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
1-benzyl-1-(2-hydroxyethyl)-3-(2-morpholin-4-ylpropyl)urea
CID 78892497
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-morpholin-4-ylsulfonylbenzamide
CID 55622631
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 94028425
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylpropyl)cyclopentane-1-carboxamide
CID 56684429
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113120031
(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide
CID 124753245
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-1-ylpropyl)butanamide
CID 110353190

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea (CID 94096042) is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea is CCN(Cc1ccc2c(c1)OCO2)C(=O)NC[C@H](C)N1CCOCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea?
The InChIKey is JYLIAPUKSSKSMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-20(12-15-4-5-16-17(10-15)25-13-24-16)18(22)19-11-14(2)21-6-8-23-9-7-21/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea has a molecular weight of 349.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea is sourced from PubChem (CID 94096042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).