1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea

C21H26N2O4 — CID 108878886

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)NCC1COc2ccccc2O1)Oc1ccccc1C(C)C
InChIInChI=1S/C21H26N2O4/c1-14(2)17-8-4-5-9-18(17)26-15(3)23-21(24)22-12-16-13-25-19-10-6-7-11-20(19)27-16/h4-11,14-16H,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyPRZBOCZVNPTDHH-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.67
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea (PubChem CID 108878886) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
PubChem CID108878886
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)NCC1COc2ccccc2O1)Oc1ccccc1C(C)C
InChIInChI=1S/C21H26N2O4/c1-14(2)17-8-4-5-9-18(17)26-15(3)23-21(24)22-12-16-13-25-19-10-6-7-11-20(19)27-16/h4-11,14-16H,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyPRZBOCZVNPTDHH-UHFFFAOYSA-N
XLogP3.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134038047
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
CID 100581491
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 51936367
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea (CID 108878886) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea is CC(NC(=O)NCC1COc2ccccc2O1)Oc1ccccc1C(C)C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is PRZBOCZVNPTDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14(2)17-8-4-5-9-18(17)26-15(3)23-21(24)22-12-16-13-25-19-10-6-7-11-20(19)27-16/h4-11,14-16H,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 370.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 108878886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).