1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea

C22H26N2O3 — CID 55793479

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
SMILESCN(CC1COc2ccccc2O1)C(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H26N2O3/c1-24(14-18-15-26-19-10-5-6-11-20(19)27-18)21(25)23-16-22(12-7-13-22)17-8-3-2-4-9-17/h2-6,8-11,18H,7,12-16H2,1H3,(H,23,25)
InChIKeyLQRBGRLVKXGSBE-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.59
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea (PubChem CID 55793479) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
PubChem CID55793479
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
SMILESCN(CC1COc2ccccc2O1)C(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H26N2O3/c1-24(14-18-15-26-19-10-5-6-11-20(19)27-18)21(25)23-16-22(12-7-13-22)17-8-3-2-4-9-17/h2-6,8-11,18H,7,12-16H2,1H3,(H,23,25)
InChIKeyLQRBGRLVKXGSBE-UHFFFAOYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51118050
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 55618250
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
CID 125447863
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 94115886
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55912204
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058373
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 790018
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]urea
CID 126423395
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea (CID 55793479) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea is CN(CC1COc2ccccc2O1)C(=O)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea?
The InChIKey is LQRBGRLVKXGSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-24(14-18-15-26-19-10-5-6-11-20(19)27-18)21(25)23-16-22(12-7-13-22)17-8-3-2-4-9-17/h2-6,8-11,18H,7,12-16H2,1H3,(H,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea has a molecular weight of 366.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea is sourced from PubChem (CID 55793479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).