1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea

C14H19BrN2O3 — CID 75522451

IUPAC1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCCC1(C)OCCO1
InChIInChI=1S/C14H19BrN2O3/c1-10-9-11(15)3-4-12(10)17-13(18)16-6-5-14(2)19-7-8-20-14/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18)
InChIKeyDFXRPAXFGVRYJV-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.03
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea

1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea (PubChem CID 75522451) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
PubChem CID75522451
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCCC1(C)OCCO1
InChIInChI=1S/C14H19BrN2O3/c1-10-9-11(15)3-4-12(10)17-13(18)16-6-5-14(2)19-7-8-20-14/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18)
InChIKeyDFXRPAXFGVRYJV-UHFFFAOYSA-N
XLogP3.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
1-(3-bromo-4-fluorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 75477854
1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437547
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260
1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
CID 3869788
1-(4-bromo-2-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214403
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032
1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108902269

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea (CID 75522451) is 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea is Cc1cc(Br)ccc1NC(=O)NCCC1(C)OCCO1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The InChIKey is DFXRPAXFGVRYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10-9-11(15)3-4-12(10)17-13(18)16-6-5-14(2)19-7-8-20-14/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea has a molecular weight of 343.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea is sourced from PubChem (CID 75522451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).