1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea

C13H28N2O2 — CID 111120801

IUPAC1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCC(C)(O)C(C)CC
InChIInChI=1S/C13H28N2O2/c1-6-10(4)13(5,17)9-14-12(16)15-11(7-2)8-3/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyRMCHIVBDCGRFPX-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.27
Rot. Bonds7

About 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea

1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea (PubChem CID 111120801) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea
PubChem CID111120801
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCC(C)(O)C(C)CC
InChIInChI=1S/C13H28N2O2/c1-6-10(4)13(5,17)9-14-12(16)15-11(7-2)8-3/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyRMCHIVBDCGRFPX-UHFFFAOYSA-N
XLogP2.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509227
N-(2-hydroxy-2,3-dimethylpentyl)-2-methoxyacetamide
CID 111446457
1-(2,5-dimethylphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120346
1-(2-ethylphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120487
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
1-(1-hydroxybutan-2-yl)-3-(2,2,4-trimethylpentyl)urea
CID 111933174
N-(2-hydroxy-2,3-dimethylpentyl)cyclopentanecarboxamide
CID 111463685
1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 111119424
N-(2-hydroxy-2,3-dimethylpentyl)-3-propan-2-yloxypropanamide
CID 111477947
1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115899262
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120613
N-(2-hydroxy-2,3-dimethylpentyl)thiolane-2-carboxamide
CID 111477877

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea (CID 111120801) is 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea is CCC(CC)NC(=O)NCC(C)(O)C(C)CC.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea?
The InChIKey is RMCHIVBDCGRFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-6-10(4)13(5,17)9-14-12(16)15-11(7-2)8-3/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea?
1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea has a molecular weight of 244.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea is sourced from PubChem (CID 111120801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).