1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea

C13H16Cl2N2O2 — CID 108912758

IUPAC1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c14-10-1-2-12(11(15)7-10)17-13(18)16-8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2,(H2,16,17,18)
InChIKeyPNPSHBNQSLEMQU-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.54
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea

1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea (PubChem CID 108912758) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
PubChem CID108912758
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
SMILESO=C(NCC1CCOCC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c14-10-1-2-12(11(15)7-10)17-13(18)16-8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2,(H2,16,17,18)
InChIKeyPNPSHBNQSLEMQU-UHFFFAOYSA-N
XLogP3.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-3-(oxan-4-ylmethyl)urea
CID 108912841
1-(2,4-difluorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912997
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396
1-(4-chloro-2-pyridinyl)-3-(oxan-4-ylmethyl)urea
CID 108913035
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
1-(4-amino-2-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 108902549
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
N-[2-(2,4-dichloroanilino)-2-oxoethyl]oxane-4-carboxamide
CID 113001284
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648978
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648977
4-chloro-2-hydroxy-N-(oxan-4-ylmethyl)benzamide
CID 62328293

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea (CID 108912758) is 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea is O=C(NCC1CCOCC1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea?
The InChIKey is PNPSHBNQSLEMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c14-10-1-2-12(11(15)7-10)17-13(18)16-8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2,(H2,16,17,18).
What are the key properties of 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea?
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea has a molecular weight of 303.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 108912758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).