3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea

C22H28N2O4 — CID 41215221

IUPAC3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-15(2)21(17-7-10-19-20(13-17)28-12-11-27-19)23-22(25)24(3)14-16-5-8-18(26-4)9-6-16/h5-10,13,15,21H,11-12,14H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyQDMAGQUGSPTTRL-NRFANRHFSA-N
MW384.48 g/mol
LogP4.01
Rot. Bonds6

About 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea

3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 41215221) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID41215221
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-15(2)21(17-7-10-19-20(13-17)28-12-11-27-19)23-22(25)24(3)14-16-5-8-18(26-4)9-6-16/h5-10,13,15,21H,11-12,14H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyQDMAGQUGSPTTRL-NRFANRHFSA-N
XLogP4.01
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 41215173
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 41215402
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78824819
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8541042
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 8595277
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea
CID 60542876
methyl 4-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzoate
CID 9019591
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (CID 41215221) is 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1.
What is the InChIKey of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is QDMAGQUGSPTTRL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(2)21(17-7-10-19-20(13-17)28-12-11-27-19)23-22(25)24(3)14-16-5-8-18(26-4)9-6-16/h5-10,13,15,21H,11-12,14H2,1-4H3,(H,23,25)/t21-/m0/s1.
What are the key properties of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 384.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 41215221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).