3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea

C16H27N3O3 — CID 109398829

IUPAC3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCc1noc(C)c1CCCNC(=O)N(C)CC1CCCC1O
InChIInChI=1S/C16H27N3O3/c1-11-14(12(2)22-18-11)7-5-9-17-16(21)19(3)10-13-6-4-8-15(13)20/h13,15,20H,4-10H2,1-3H3,(H,17,21)
InChIKeyNRFKXKHBYQLIBS-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.03
Rot. Bonds6

About 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea

3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (PubChem CID 109398829) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
PubChem CID109398829
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCc1noc(C)c1CCCNC(=O)N(C)CC1CCCC1O
InChIInChI=1S/C16H27N3O3/c1-11-14(12(2)22-18-11)7-5-9-17-16(21)19(3)10-13-6-4-8-15(13)20/h13,15,20H,4-10H2,1-3H3,(H,17,21)
InChIKeyNRFKXKHBYQLIBS-UHFFFAOYSA-N
XLogP2.03
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-phenylpropyl)urea
CID 109397447
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[2-[(2S)-oxolan-2-yl]ethyl]urea
CID 97242721
3-[2-(4-ethylphenyl)ethyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398672
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-hydroxycyclohexyl)methyl]acetamide
CID 64929090
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(1,2-oxazol-3-ylmethyl)urea
CID 75432520
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 99578317
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 109398586
3-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397601
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 109397494
N-[(2-hydroxycyclopentyl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 109396009
3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012105
3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
CID 97330875

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The IUPAC name of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (CID 109398829) is 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The canonical SMILES for 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is Cc1noc(C)c1CCCNC(=O)N(C)CC1CCCC1O.
What is the InChIKey of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The InChIKey is NRFKXKHBYQLIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11-14(12(2)22-18-11)7-5-9-17-16(21)19(3)10-13-6-4-8-15(13)20/h13,15,20H,4-10H2,1-3H3,(H,17,21).
What are the key properties of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea has a molecular weight of 309.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is sourced from PubChem (CID 109398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).