1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea

C18H28N2O3 — CID 111508813

IUPAC1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea
SMILESCCC(Cc1ccc(C)cc1)NC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C18H28N2O3/c1-3-16(12-15-6-4-14(2)5-7-15)20-17(21)19-13-18(22)8-10-23-11-9-18/h4-7,16,22H,3,8-13H2,1-2H3,(H2,19,20,21)
InChIKeySCUYTUCKONCCIU-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.16
Rot. Bonds6

About 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea

1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea (PubChem CID 111508813) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea
PubChem CID111508813
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea
SMILESCCC(Cc1ccc(C)cc1)NC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C18H28N2O3/c1-3-16(12-15-6-4-14(2)5-7-15)20-17(21)19-13-18(22)8-10-23-11-9-18/h4-7,16,22H,3,8-13H2,1-2H3,(H2,19,20,21)
InChIKeySCUYTUCKONCCIU-UHFFFAOYSA-N
XLogP2.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 95969362
4-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
CID 97330112
4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
CID 97330111
N-[(2R)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567688
N-[(2S)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567687
(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide
CID 97251715
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244938
1-(1-cyclopentyl-2-phenylethyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111108863
1-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 110936500
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936095
1-[1-(4-tert-butylphenyl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936623

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea?
The IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea (CID 111508813) is 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea.
What is the SMILES notation for 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea?
The canonical SMILES for 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea is CCC(Cc1ccc(C)cc1)NC(=O)NCC1(O)CCOCC1.
What is the InChIKey of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea?
The InChIKey is SCUYTUCKONCCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-3-16(12-15-6-4-14(2)5-7-15)20-17(21)19-13-18(22)8-10-23-11-9-18/h4-7,16,22H,3,8-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea?
1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea has a molecular weight of 320.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea is sourced from PubChem (CID 111508813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).