2-benzylheptanediamide

C14H20N2O2 — CID 154384370

IUPAC2-benzylheptanediamide
SMILESNC(=O)CCCCC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C14H20N2O2/c15-13(17)9-5-4-8-12(14(16)18)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,15,17)(H2,16,18)
InChIKeyVBJWLGUISKBGJT-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.38
Rot. Bonds8

About 2-benzylheptanediamide

2-benzylheptanediamide (PubChem CID 154384370) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-benzylheptanediamide.

Molecular Properties

Compound Name2-benzylheptanediamide
PubChem CID154384370
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-benzylheptanediamide
SMILESNC(=O)CCCCC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C14H20N2O2/c15-13(17)9-5-4-8-12(14(16)18)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,15,17)(H2,16,18)
InChIKeyVBJWLGUISKBGJT-UHFFFAOYSA-N
XLogP1.38
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.38
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 2-benzylheptanediamide?
The IUPAC name of 2-benzylheptanediamide (CID 154384370) is 2-benzylheptanediamide.
What is the SMILES notation for 2-benzylheptanediamide?
The canonical SMILES for 2-benzylheptanediamide is NC(=O)CCCCC(Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-benzylheptanediamide?
The InChIKey is VBJWLGUISKBGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-13(17)9-5-4-8-12(14(16)18)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,15,17)(H2,16,18).
What are the key properties of 2-benzylheptanediamide?
2-benzylheptanediamide has a molecular weight of 248.33 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylheptanediamide is sourced from PubChem (CID 154384370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).