1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C16H28N2O3 — CID 111505375

IUPAC1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1cc(C(C)NC(=O)NCC(C)(C)CC(C)O)c(C)o1
InChIInChI=1S/C16H28N2O3/c1-10(19)8-16(5,6)9-17-15(20)18-12(3)14-7-11(2)21-13(14)4/h7,10,12,19H,8-9H2,1-6H3,(H2,17,18,20)
InChIKeyWVCVUJKHSVSDQY-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.05
Rot. Bonds6

About 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111505375) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111505375
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1cc(C(C)NC(=O)NCC(C)(C)CC(C)O)c(C)o1
InChIInChI=1S/C16H28N2O3/c1-10(19)8-16(5,6)9-17-15(20)18-12(3)14-7-11(2)21-13(14)4/h7,10,12,19H,8-9H2,1-6H3,(H2,17,18,20)
InChIKeyWVCVUJKHSVSDQY-UHFFFAOYSA-N
XLogP3.05
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111121109
(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839410
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
3-[[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 81066841
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110908567
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[1-(2,5-dimethylfuran-3-yl)ethyl]urea
CID 111505380
2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]acetamide
CID 63680874
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[1-(2,5-dimethylfuran-3-yl)ethyl]urea
CID 110911377
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 60597967
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880953
1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111503860
(2R)-2-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107566688

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111505375) is 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is Cc1cc(C(C)NC(=O)NCC(C)(C)CC(C)O)c(C)o1.
What is the InChIKey of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is WVCVUJKHSVSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-10(19)8-16(5,6)9-17-15(20)18-12(3)14-7-11(2)21-13(14)4/h7,10,12,19H,8-9H2,1-6H3,(H2,17,18,20).
What are the key properties of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 296.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111505375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).