1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea

C18H16N4O3 — CID 86867482

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
SMILESO=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c23-18(21-13-6-7-15-16(8-13)25-11-24-15)20-10-17-19-9-14(22-17)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)(H2,20,21,23)
InChIKeyFCDVUFATVVARML-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.13
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea (PubChem CID 86867482) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
PubChem CID86867482
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
SMILESO=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c23-18(21-13-6-7-15-16(8-13)25-11-24-15)20-10-17-19-9-14(22-17)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)(H2,20,21,23)
InChIKeyFCDVUFATVVARML-UHFFFAOYSA-N
XLogP3.13
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 49494521
N'-(1,3-benzodioxol-5-yl)-N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethyl]oxamide
CID 7184740
1-[3-(methoxymethyl)phenyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 75502062
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
CID 135329823
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(1,3-benzodioxol-5-yl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546597
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
CID 71782217

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea (CID 86867482) is 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea is O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The InChIKey is FCDVUFATVVARML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(21-13-6-7-15-16(8-13)25-11-24-15)20-10-17-19-9-14(22-17)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)(H2,20,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea has a molecular weight of 336.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea is sourced from PubChem (CID 86867482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).