1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea

C13H16Cl2N2O3 — CID 103800949

IUPAC1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
SMILESCC1(C)OCC(CNC(=O)Nc2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C13H16Cl2N2O3/c1-13(2)19-7-9(20-13)6-16-12(18)17-8-3-4-10(14)11(15)5-8/h3-5,9H,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyLQNTYWGWKOHKIR-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.27
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea

1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea (PubChem CID 103800949) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
PubChem CID103800949
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
SMILESCC1(C)OCC(CNC(=O)Nc2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C13H16Cl2N2O3/c1-13(2)19-7-9(20-13)6-16-12(18)17-8-3-4-10(14)11(15)5-8/h3-5,9H,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyLQNTYWGWKOHKIR-UHFFFAOYSA-N
XLogP3.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2,6-dimethylphenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
CID 3670010
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 97022435
4-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103762524
5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103842932
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 3670112
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7423776
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563195
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,5-dimethylbenzamide
CID 113264578
N-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxamide
CID 134086769

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea (CID 103800949) is 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea is CC1(C)OCC(CNC(=O)Nc2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
The InChIKey is LQNTYWGWKOHKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-13(2)19-7-9(20-13)6-16-12(18)17-8-3-4-10(14)11(15)5-8/h3-5,9H,6-7H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea?
1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea has a molecular weight of 319.19 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea is sourced from PubChem (CID 103800949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).