1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea

C18H27N3O4 — CID 94039006

IUPAC1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
SMILESC[C@@H](NC(=O)NCC(C)(C)N1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-13(14-4-5-15-16(10-14)25-12-24-15)20-17(22)19-11-18(2,3)21-6-8-23-9-7-21/h4-5,10,13H,6-9,11-12H2,1-3H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyRQLQHKLOPZCKEF-CYBMUJFWSA-N
MW349.43 g/mol
LogP1.89
Rot. Bonds5

About 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea

1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea (PubChem CID 94039006) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
PubChem CID94039006
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
SMILESC[C@@H](NC(=O)NCC(C)(C)N1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-13(14-4-5-15-16(10-14)25-12-24-15)20-17(22)19-11-18(2,3)21-6-8-23-9-7-21/h4-5,10,13H,6-9,11-12H2,1-3H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyRQLQHKLOPZCKEF-CYBMUJFWSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea with MolForge

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Related Compounds

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 94028425
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 51077475
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 55833777
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313770
1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]urea
CID 38357433
1-[(2R)-2-methyl-2-morpholin-4-ylbutyl]-3-[(1S)-1-(4-methylsulfanylphenyl)ethyl]urea
CID 38357438
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea (CID 94039006) is 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea is C[C@@H](NC(=O)NCC(C)(C)N1CCOCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The InChIKey is RQLQHKLOPZCKEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(14-4-5-15-16(10-14)25-12-24-15)20-17(22)19-11-18(2,3)21-6-8-23-9-7-21/h4-5,10,13H,6-9,11-12H2,1-3H3,(H2,19,20,22)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea has a molecular weight of 349.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 94039006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).