4-methylhexylurea

C8H18N2O — CID 59582725

IUPAC4-methylhexylurea
SMILESCCC(C)CCCNC(N)=O
InChIInChI=1S/C8H18N2O/c1-3-7(2)5-4-6-10-8(9)11/h7H,3-6H2,1-2H3,(H3,9,10,11)
InChIKeyMGGWPCLBMHVMJC-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.48
Rot. Bonds5

About 4-methylhexylurea

4-methylhexylurea (PubChem CID 59582725) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is 4-methylhexylurea.

Molecular Properties

Compound Name4-methylhexylurea
PubChem CID59582725
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC Name4-methylhexylurea
SMILESCCC(C)CCCNC(N)=O
InChIInChI=1S/C8H18N2O/c1-3-7(2)5-4-6-10-8(9)11/h7H,3-6H2,1-2H3,(H3,9,10,11)
InChIKeyMGGWPCLBMHVMJC-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4-methylhexyl)carbamate
CID 126664152
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
2-(2-methylbutylamino)ethylurea
CID 83109541
2-methylbutylurea
CID 22179633
3-methyl-N-(5-methylheptyl)pentanamide
CID 177365994
3-hydroxy-2-methyl-N-(5-methylheptyl)propanamide
CID 166773435
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
ethyl 2-amino-5-(carbamoylamino)pentanoate;hydrochloride
CID 74933713
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
propan-2-yl N-(5-methylheptyl)carbamate
CID 129015381

Frequently Asked Questions

What is the IUPAC name of 4-methylhexylurea?
The IUPAC name of 4-methylhexylurea (CID 59582725) is 4-methylhexylurea.
What is the SMILES notation for 4-methylhexylurea?
The canonical SMILES for 4-methylhexylurea is CCC(C)CCCNC(N)=O.
What is the InChIKey of 4-methylhexylurea?
The InChIKey is MGGWPCLBMHVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-3-7(2)5-4-6-10-8(9)11/h7H,3-6H2,1-2H3,(H3,9,10,11).
What are the key properties of 4-methylhexylurea?
4-methylhexylurea has a molecular weight of 158.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexylurea is sourced from PubChem (CID 59582725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).