1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea

C17H19N3O4 — CID 94157484

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)NCCOc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C17H19N3O4/c1-12(14-4-2-3-7-18-14)20-17(21)19-8-9-22-13-5-6-15-16(10-13)24-11-23-15/h2-7,10,12H,8-9,11H2,1H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyVNFSKSUUVGUWMP-LBPRGKRZSA-N
MW329.36 g/mol
LogP2.25
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea (PubChem CID 94157484) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
PubChem CID94157484
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)NCCOc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C17H19N3O4/c1-12(14-4-2-3-7-18-14)20-17(21)19-8-9-22-13-5-6-15-16(10-13)24-11-23-15/h2-7,10,12H,8-9,11H2,1H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyVNFSKSUUVGUWMP-LBPRGKRZSA-N
XLogP2.25
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 55739563
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea
CID 60543898
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,6-dichlorophenyl)urea
CID 112975228
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
CID 119296028
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55741471

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea (CID 94157484) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea is C[C@H](NC(=O)NCCOc1ccc2c(c1)OCO2)c1ccccn1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
The InChIKey is VNFSKSUUVGUWMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12(14-4-2-3-7-18-14)20-17(21)19-8-9-22-13-5-6-15-16(10-13)24-11-23-15/h2-7,10,12H,8-9,11H2,1H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea has a molecular weight of 329.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 94157484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).