1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

C22H24N4O4 — CID 51936367

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1ccccc1[C@H](NC(=O)NC[C@@H]1COc2ccccc2O1)c1nccn1C
InChIInChI=1S/C22H24N4O4/c1-26-12-11-23-21(26)20(16-7-3-4-8-17(16)28-2)25-22(27)24-13-15-14-29-18-9-5-6-10-19(18)30-15/h3-12,15,20H,13-14H2,1-2H3,(H2,24,25,27)/t15-,20+/m1/s1
InChIKeyQSFLKTOPPXEXIH-QRWLVFNGSA-N
MW408.46 g/mol
LogP2.66
Rot. Bonds6

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 51936367) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID51936367
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1ccccc1[C@H](NC(=O)NC[C@@H]1COc2ccccc2O1)c1nccn1C
InChIInChI=1S/C22H24N4O4/c1-26-12-11-23-21(26)20(16-7-3-4-8-17(16)28-2)25-22(27)24-13-15-14-29-18-9-5-6-10-19(18)30-15/h3-12,15,20H,13-14H2,1-2H3,(H2,24,25,27)/t15-,20+/m1/s1
InChIKeyQSFLKTOPPXEXIH-QRWLVFNGSA-N
XLogP2.66
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36510169
1-cyclooctyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597981
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878886
1,1-diethyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 110219057
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
2-(2-methoxyphenoxy)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51269439
2-cyclopentyl-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 47014735
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38203555
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 30606582
1-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 55597814
2-cyclohexylidene-N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 94635187

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 51936367) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is COc1ccccc1[C@H](NC(=O)NC[C@@H]1COc2ccccc2O1)c1nccn1C.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is QSFLKTOPPXEXIH-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-26-12-11-23-21(26)20(16-7-3-4-8-17(16)28-2)25-22(27)24-13-15-14-29-18-9-5-6-10-19(18)30-15/h3-12,15,20H,13-14H2,1-2H3,(H2,24,25,27)/t15-,20+/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 408.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 51936367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).