1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

C18H24N4O3 — CID 95152090

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H24N4O3/c1-13-14(10-20-21-13)6-5-9-19-18(23)22(2)11-15-12-24-16-7-3-4-8-17(16)25-15/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,19,23)(H,20,21)/t15-/m1/s1
InChIKeyVFIUVCLAYVNSRO-OAHLLOKOSA-N
MW344.41 g/mol
LogP2.13
Rot. Bonds6

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (PubChem CID 95152090) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
PubChem CID95152090
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H24N4O3/c1-13-14(10-20-21-13)6-5-9-19-18(23)22(2)11-15-12-24-16-7-3-4-8-17(16)25-15/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,19,23)(H,20,21)/t15-/m1/s1
InChIKeyVFIUVCLAYVNSRO-OAHLLOKOSA-N
XLogP2.13
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 94115886
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51118050
4-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 95554956
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
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111949153
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
CID 55793479
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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55912204
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601900

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (CID 95152090) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is Cc1[nH]ncc1CCCNC(=O)N(C)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The InChIKey is VFIUVCLAYVNSRO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-14(10-20-21-13)6-5-9-19-18(23)22(2)11-15-12-24-16-7-3-4-8-17(16)25-15/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,19,23)(H,20,21)/t15-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea has a molecular weight of 344.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is sourced from PubChem (CID 95152090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).