3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea

C12H15ClN2O3 — CID 3723720

IUPAC3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
SMILESCN(CC1OCCO1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3/c1-15(8-11-17-6-7-18-11)12(16)14-10-4-2-9(13)3-5-10/h2-5,11H,6-8H2,1H3,(H,14,16)
InChIKeyPJCORZQEAQZDSP-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea

3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea (PubChem CID 3723720) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
PubChem CID3723720
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
SMILESCN(CC1OCCO1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3/c1-15(8-11-17-6-7-18-11)12(16)14-10-4-2-9(13)3-5-10/h2-5,11H,6-8H2,1H3,(H,14,16)
InChIKeyPJCORZQEAQZDSP-UHFFFAOYSA-N
XLogP2.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylphenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
CID 3864495
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
CID 70628817
1-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)urea
CID 110875739
N-tert-butyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]benzamide
CID 94818819
3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
CID 118795545
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
3-(3,5-dichlorophenyl)-1-methyl-1-(morpholin-2-ylmethyl)urea
CID 107654250
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
2-(4-chlorophenoxy)-N-(1,3-dioxolan-2-ylmethyl)-N-methylpyridine-3-carboxamide
CID 44757541
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 91905230

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea (CID 3723720) is 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea is CN(CC1OCCO1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?
The InChIKey is PJCORZQEAQZDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15(8-11-17-6-7-18-11)12(16)14-10-4-2-9(13)3-5-10/h2-5,11H,6-8H2,1H3,(H,14,16).
What are the key properties of 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?
3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea has a molecular weight of 270.72 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 3723720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).