1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one

C20H22N2O — CID 125487640

IUPAC1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one
SMILESCC(C)(C)NCC(=O)Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H22N2O/c1-20(2,3)21-13-14(23)12-19-17-10-5-4-8-15(17)16-9-6-7-11-18(16)22-19/h4-11,21H,12-13H2,1-3H3
InChIKeyFGOBTWOQEVLUJZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.89
Rot. Bonds4

About 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one

1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one (PubChem CID 125487640) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one.

Molecular Properties

Compound Name1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one
PubChem CID125487640
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one
SMILESCC(C)(C)NCC(=O)Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H22N2O/c1-20(2,3)21-13-14(23)12-19-17-10-5-4-8-15(17)16-9-6-7-11-18(16)22-19/h4-11,21H,12-13H2,1-3H3
InChIKeyFGOBTWOQEVLUJZ-UHFFFAOYSA-N
XLogP3.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one?
The IUPAC name of 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one (CID 125487640) is 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one.
What is the SMILES notation for 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one?
The canonical SMILES for 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one is CC(C)(C)NCC(=O)Cc1nc2ccccc2c2ccccc12.
What is the InChIKey of 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one?
The InChIKey is FGOBTWOQEVLUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-20(2,3)21-13-14(23)12-19-17-10-5-4-8-15(17)16-9-6-7-11-18(16)22-19/h4-11,21H,12-13H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one?
1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one has a molecular weight of 306.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-phenanthridin-6-ylpropan-2-one is sourced from PubChem (CID 125487640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).