3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea

C14H31N3O — CID 154642831

IUPAC3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)NCCCCCCCN)C(C)C
InChIInChI=1S/C14H31N3O/c1-12(2)17(13(3)4)14(18)16-11-9-7-5-6-8-10-15/h12-13H,5-11,15H2,1-4H3,(H,16,18)
InChIKeyOLGZLBMXSLQQNS-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.72
Rot. Bonds9

About 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea

3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea (PubChem CID 154642831) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea
PubChem CID154642831
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)NCCCCCCCN)C(C)C
InChIInChI=1S/C14H31N3O/c1-12(2)17(13(3)4)14(18)16-11-9-7-5-6-8-10-15/h12-13H,5-11,15H2,1-4H3,(H,16,18)
InChIKeyOLGZLBMXSLQQNS-UHFFFAOYSA-N
XLogP2.72
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(7-aminoheptyl)-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea (CID 154642831) is 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)NCCCCCCCN)C(C)C.
What is the InChIKey of 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea?
The InChIKey is OLGZLBMXSLQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-12(2)17(13(3)4)14(18)16-11-9-7-5-6-8-10-15/h12-13H,5-11,15H2,1-4H3,(H,16,18).
What are the key properties of 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea?
3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea has a molecular weight of 257.42 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-aminoheptyl)-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 154642831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).