1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea

C18H22N2O4 — CID 95206358

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea
SMILESCc1cc([C@H](C)NC(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C18H22N2O4/c1-11-7-15(13(3)24-11)12(2)19-18(21)20(4)9-14-5-6-16-17(8-14)23-10-22-16/h5-8,12H,9-10H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyALBZGMTWQOUJQP-LBPRGKRZSA-N
MW330.38 g/mol
LogP3.53
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea (PubChem CID 95206358) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea
PubChem CID95206358
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea
SMILESCc1cc([C@H](C)NC(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C18H22N2O4/c1-11-7-15(13(3)24-11)12(2)19-18(21)20(4)9-14-5-6-16-17(8-14)23-10-22-16/h5-8,12H,9-10H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyALBZGMTWQOUJQP-LBPRGKRZSA-N
XLogP3.53
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea with MolForge

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Related Compounds

3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
CID 51326047
1-(cyclopropylmethyl)-3-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea
CID 56820991
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 71938105
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea (CID 95206358) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea is Cc1cc([C@H](C)NC(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea?
The InChIKey is ALBZGMTWQOUJQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11-7-15(13(3)24-11)12(2)19-18(21)20(4)9-14-5-6-16-17(8-14)23-10-22-16/h5-8,12H,9-10H2,1-4H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea has a molecular weight of 330.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylurea is sourced from PubChem (CID 95206358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).