1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C22H23N3O3 — CID 20951100

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1cccc(Cn2cccc2CNC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H23N3O3/c1-16-4-2-5-17(12-16)15-25-9-3-6-19(25)14-23-22(26)24-18-7-8-20-21(13-18)28-11-10-27-20/h2-9,12-13H,10-11,14-15H2,1H3,(H2,23,24,26)
InChIKeyJCRPDCCXJGUSFG-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.94
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 20951100) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID20951100
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1cccc(Cn2cccc2CNC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H23N3O3/c1-16-4-2-5-17(12-16)15-25-9-3-6-19(25)14-23-22(26)24-18-7-8-20-21(13-18)28-11-10-27-20/h2-9,12-13H,10-11,14-15H2,1H3,(H2,23,24,26)
InChIKeyJCRPDCCXJGUSFG-UHFFFAOYSA-N
XLogP3.94
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46343722
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161
2-[(3-chlorophenyl)methylcarbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110615523
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]carbamoylamino]acetamide
CID 166355345
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylanilino)acetamide
CID 37467922
2-[(3-chlorophenyl)carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110370543
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20951156
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 51310778
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 20951100) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1cccc(Cn2cccc2CNC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is JCRPDCCXJGUSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16-4-2-5-17(12-16)15-25-9-3-6-19(25)14-23-22(26)24-18-7-8-20-21(13-18)28-11-10-27-20/h2-9,12-13H,10-11,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 377.44 g/mol, XLogP of 3.94, 5 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-6-yl)-3-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 20951100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).