1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea

C13H28N2O2 — CID 110910125

IUPAC1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)NCC(O)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-10(2)6-5-7-14-13(17)15-9-12(16)8-11(3)4/h10-12,16H,5-9H2,1-4H3,(H2,14,15,17)
InChIKeyHDBSOEGEIAXGCS-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.13
Rot. Bonds8

About 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea

1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea (PubChem CID 110910125) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea
PubChem CID110910125
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)NCC(O)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-10(2)6-5-7-14-13(17)15-9-12(16)8-11(3)4/h10-12,16H,5-9H2,1-4H3,(H2,14,15,17)
InChIKeyHDBSOEGEIAXGCS-UHFFFAOYSA-N
XLogP2.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2-methylpentyl)-3-(4-methylpentyl)urea
CID 111454397
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
1-amino-3-(4-methylpentyl)urea
CID 63004667
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
1,3-bis(3-methylbutyl)urea
CID 22563958
4-hydroxy-N-(2-hydroxy-4-methylpentyl)pentanamide
CID 107159465
1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea
CID 154630259
1-methyl-3-(7-methyloctyl)urea
CID 71899901
3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium
CID 143928963
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
1-(3-aminopropyl)-3-(2-methylpropyl)urea
CID 117235685

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea?
The IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea (CID 110910125) is 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea.
What is the SMILES notation for 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea?
The canonical SMILES for 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea is CC(C)CCCNC(=O)NCC(O)CC(C)C.
What is the InChIKey of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea?
The InChIKey is HDBSOEGEIAXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-10(2)6-5-7-14-13(17)15-9-12(16)8-11(3)4/h10-12,16H,5-9H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea?
1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea has a molecular weight of 244.38 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea is sourced from PubChem (CID 110910125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).