1,1-dimethyl-3-pentylurea

C8H18N2O — CID 21064410

IUPAC1,1-dimethyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)C
InChIInChI=1S/C8H18N2O/c1-4-5-6-7-9-8(11)10(2)3/h4-7H2,1-3H3,(H,9,11)
InChIKeyBBHKMQMVDYOETK-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.45
Rot. Bonds4

About 1,1-dimethyl-3-pentylurea

1,1-dimethyl-3-pentylurea (PubChem CID 21064410) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is 1,1-dimethyl-3-pentylurea.

Molecular Properties

Compound Name1,1-dimethyl-3-pentylurea
PubChem CID21064410
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC Name1,1-dimethyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)C
InChIInChI=1S/C8H18N2O/c1-4-5-6-7-9-8(11)10(2)3/h4-7H2,1-3H3,(H,9,11)
InChIKeyBBHKMQMVDYOETK-UHFFFAOYSA-N
XLogP1.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 1,1-dimethyl-3-pentylurea?
The IUPAC name of 1,1-dimethyl-3-pentylurea (CID 21064410) is 1,1-dimethyl-3-pentylurea.
What is the SMILES notation for 1,1-dimethyl-3-pentylurea?
The canonical SMILES for 1,1-dimethyl-3-pentylurea is CCCCCNC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-pentylurea?
The InChIKey is BBHKMQMVDYOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-4-5-6-7-9-8(11)10(2)3/h4-7H2,1-3H3,(H,9,11).
What are the key properties of 1,1-dimethyl-3-pentylurea?
1,1-dimethyl-3-pentylurea has a molecular weight of 158.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-pentylurea is sourced from PubChem (CID 21064410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).