1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea

C15H20ClFN2O3 — CID 75522376

IUPAC1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
SMILESCC(NC(=O)NCCC1(C)OCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H20ClFN2O3/c1-10(12-4-3-11(17)9-13(12)16)19-14(20)18-6-5-15(2)21-7-8-22-15/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,20)
InChIKeyCDIKEHVZXMTINK-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.99
Rot. Bonds5

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

1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea (PubChem CID 75522376) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
PubChem CID75522376
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
SMILESCC(NC(=O)NCCC1(C)OCCO1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H20ClFN2O3/c1-10(12-4-3-11(17)9-13(12)16)19-14(20)18-6-5-15(2)21-7-8-22-15/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,20)
InChIKeyCDIKEHVZXMTINK-UHFFFAOYSA-N
XLogP2.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea with MolForge

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Related Compounds

1-[1-(2,4-difluorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 75522387
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
CID 119330269
(2R,3S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120934105
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 99638302
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120634609
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119795506
4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673773
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119330268
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119795514
1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 111109492

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea (CID 75522376) is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea is CC(NC(=O)NCCC1(C)OCCO1)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
The InChIKey is CDIKEHVZXMTINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3/c1-10(12-4-3-11(17)9-13(12)16)19-14(20)18-6-5-15(2)21-7-8-22-15/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea?
1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea has a molecular weight of 330.79 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea is sourced from PubChem (CID 75522376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).