7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one

C16H21N3O — CID 57278568

IUPAC7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one
SMILESNCCCCCC(C(=O)c1ncc[nH]1)c1ccccc1
InChIInChI=1S/C16H21N3O/c17-10-6-2-5-9-14(13-7-3-1-4-8-13)15(20)16-18-11-12-19-16/h1,3-4,7-8,11-12,14H,2,5-6,9-10,17H2,(H,18,19)
InChIKeySMOFFOOHKCVBOT-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.90
Rot. Bonds8

About 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one

7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one (PubChem CID 57278568) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one.

Molecular Properties

Compound Name7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one
PubChem CID57278568
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one
SMILESNCCCCCC(C(=O)c1ncc[nH]1)c1ccccc1
InChIInChI=1S/C16H21N3O/c17-10-6-2-5-9-14(13-7-3-1-4-8-13)15(20)16-18-11-12-19-16/h1,3-4,7-8,11-12,14H,2,5-6,9-10,17H2,(H,18,19)
InChIKeySMOFFOOHKCVBOT-UHFFFAOYSA-N
XLogP2.90
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.90
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 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one?
The IUPAC name of 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one (CID 57278568) is 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one.
What is the SMILES notation for 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one?
The canonical SMILES for 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one is NCCCCCC(C(=O)c1ncc[nH]1)c1ccccc1.
What is the InChIKey of 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one?
The InChIKey is SMOFFOOHKCVBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c17-10-6-2-5-9-14(13-7-3-1-4-8-13)15(20)16-18-11-12-19-16/h1,3-4,7-8,11-12,14H,2,5-6,9-10,17H2,(H,18,19).
What are the key properties of 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one?
7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1H-imidazol-2-yl)-2-phenylheptan-1-one is sourced from PubChem (CID 57278568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).