1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

C17H28N2O2 — CID 111506389

IUPAC1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCc1cccc(C(C)NC(=O)NCC(C)(C)CCO)c1C
InChIInChI=1S/C17H28N2O2/c1-12-7-6-8-15(13(12)2)14(3)19-16(21)18-11-17(4,5)9-10-20/h6-8,14,20H,9-11H2,1-5H3,(H2,18,19,21)
InChIKeyDADPNUDJYDMHBV-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.07
Rot. Bonds6

About 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111506389) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111506389
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCc1cccc(C(C)NC(=O)NCC(C)(C)CCO)c1C
InChIInChI=1S/C17H28N2O2/c1-12-7-6-8-15(13(12)2)14(3)19-16(21)18-11-17(4,5)9-10-20/h6-8,14,20H,9-11H2,1-5H3,(H2,18,19,21)
InChIKeyDADPNUDJYDMHBV-UHFFFAOYSA-N
XLogP3.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-1-(2-methylphenyl)propyl]urea
CID 111506259
2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzamide
CID 106139307
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504976
(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119789746
1-(4-hydroxy-2,2-dimethylbutyl)-3-[1-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 111509387
1-(4-hydroxy-2,2-dimethylbutyl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 111504246
3-amino-N-[1-(2,3-dimethylphenyl)ethyl]propanamide
CID 83629596
1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925077
1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505160
2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol
CID 115724144
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1-naphthalen-2-ylpropan-2-yl)urea
CID 111505667
N-[1-(2,3-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 119327095

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111506389) is 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is Cc1cccc(C(C)NC(=O)NCC(C)(C)CCO)c1C.
What is the InChIKey of 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is DADPNUDJYDMHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12-7-6-8-15(13(12)2)14(3)19-16(21)18-11-17(4,5)9-10-20/h6-8,14,20H,9-11H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 292.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethylphenyl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111506389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).