1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile

C29H30N4O — CID 142679837

IUPAC1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCNCc2cc(-c3cccc4ccccc34)no2)CC1
InChIInChI=1S/C29H30N4O/c30-22-29(24-10-2-1-3-11-24)14-18-33(19-15-29)17-7-16-31-21-25-20-28(32-34-25)27-13-6-9-23-8-4-5-12-26(23)27/h1-6,8-13,20,31H,7,14-19,21H2
InChIKeyVMDHXQMXOIWHSJ-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.53
Rot. Bonds8

About 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile

1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 142679837) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID142679837
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCNCc2cc(-c3cccc4ccccc34)no2)CC1
InChIInChI=1S/C29H30N4O/c30-22-29(24-10-2-1-3-11-24)14-18-33(19-15-29)17-7-16-31-21-25-20-28(32-34-25)27-13-6-9-23-8-4-5-12-26(23)27/h1-6,8-13,20,31H,7,14-19,21H2
InChIKeyVMDHXQMXOIWHSJ-UHFFFAOYSA-N
XLogP5.53
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile (CID 142679837) is 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(CCCNCc2cc(-c3cccc4ccccc34)no2)CC1.
What is the InChIKey of 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is VMDHXQMXOIWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c30-22-29(24-10-2-1-3-11-24)14-18-33(19-15-29)17-7-16-31-21-25-20-28(32-34-25)27-13-6-9-23-8-4-5-12-26(23)27/h1-6,8-13,20,31H,7,14-19,21H2.
What are the key properties of 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 450.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 142679837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).