3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea

C16H26N2O3 — CID 109390126

IUPAC3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
SMILESCC(CCCO)NC(=O)N(C)C(C)Cc1ccc(O)cc1
InChIInChI=1S/C16H26N2O3/c1-12(5-4-10-19)17-16(21)18(3)13(2)11-14-6-8-15(20)9-7-14/h6-9,12-13,19-20H,4-5,10-11H2,1-3H3,(H,17,21)
InChIKeyIYLQLDHVZDHIEW-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.13
Rot. Bonds7

About 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea

3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea (PubChem CID 109390126) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
PubChem CID109390126
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
SMILESCC(CCCO)NC(=O)N(C)C(C)Cc1ccc(O)cc1
InChIInChI=1S/C16H26N2O3/c1-12(5-4-10-19)17-16(21)18(3)13(2)11-14-6-8-15(20)9-7-14/h6-9,12-13,19-20H,4-5,10-11H2,1-3H3,(H,17,21)
InChIKeyIYLQLDHVZDHIEW-UHFFFAOYSA-N
XLogP2.13
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea
CID 97242045
2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)propan-2-yl]-N-methylacetamide
CID 10587477
ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 97020320
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea
CID 97020321
3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 75388697
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea
CID 99850435
2-(4-hydroxyphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 115869468
1-(2-hydroxyethyl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 110903976
1-cycloheptyl-3-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 71886576
2-[1-(4-hydroxyphenyl)propan-2-yl-methylamino]acetamide
CID 80505706

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
The IUPAC name of 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea (CID 109390126) is 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea.
What is the SMILES notation for 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
The canonical SMILES for 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea is CC(CCCO)NC(=O)N(C)C(C)Cc1ccc(O)cc1.
What is the InChIKey of 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
The InChIKey is IYLQLDHVZDHIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(5-4-10-19)17-16(21)18(3)13(2)11-14-6-8-15(20)9-7-14/h6-9,12-13,19-20H,4-5,10-11H2,1-3H3,(H,17,21).
What are the key properties of 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea has a molecular weight of 294.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea is sourced from PubChem (CID 109390126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).