1-methyl-3-pentylurea

C7H16N2O — CID 3061203

IUPAC1-methyl-3-pentylurea
SMILESCCCCCNC(=O)NC
InChIInChI=1S/C7H16N2O/c1-3-4-5-6-9-7(10)8-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyGMALRFFLCMWBEZ-UHFFFAOYSA-N
MW144.22 g/mol
LogP1.11
Rot. Bonds4

About 1-methyl-3-pentylurea

1-methyl-3-pentylurea (PubChem CID 3061203) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is 1-methyl-3-pentylurea.

Molecular Properties

Compound Name1-methyl-3-pentylurea
PubChem CID3061203
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Name1-methyl-3-pentylurea
SMILESCCCCCNC(=O)NC
InChIInChI=1S/C7H16N2O/c1-3-4-5-6-9-7(10)8-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyGMALRFFLCMWBEZ-UHFFFAOYSA-N
XLogP1.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentylurea?
The IUPAC name of 1-methyl-3-pentylurea (CID 3061203) is 1-methyl-3-pentylurea.
What is the SMILES notation for 1-methyl-3-pentylurea?
The canonical SMILES for 1-methyl-3-pentylurea is CCCCCNC(=O)NC.
What is the InChIKey of 1-methyl-3-pentylurea?
The InChIKey is GMALRFFLCMWBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O/c1-3-4-5-6-9-7(10)8-2/h3-6H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-methyl-3-pentylurea?
1-methyl-3-pentylurea has a molecular weight of 144.22 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentylurea is sourced from PubChem (CID 3061203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).