3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea

C12H24N4O — CID 83121552

IUPAC3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCCCC(C)(C)C#N
InChIInChI=1S/C12H24N4O/c1-12(2,10-13)6-5-7-14-8-9-15-11(17)16(3)4/h14H,5-9H2,1-4H3,(H,15,17)
InChIKeyJVTMTXODAOHRMY-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.18
Rot. Bonds7

About 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea

3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83121552) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea
PubChem CID83121552
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCCCC(C)(C)C#N
InChIInChI=1S/C12H24N4O/c1-12(2,10-13)6-5-7-14-8-9-15-11(17)16(3)4/h14H,5-9H2,1-4H3,(H,15,17)
InChIKeyJVTMTXODAOHRMY-UHFFFAOYSA-N
XLogP1.18
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea (CID 83121552) is 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCCCC(C)(C)C#N.
What is the InChIKey of 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is JVTMTXODAOHRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-12(2,10-13)6-5-7-14-8-9-15-11(17)16(3)4/h14H,5-9H2,1-4H3,(H,15,17).
What are the key properties of 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 240.35 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83121552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).