tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate

C20H22N2O2 — CID 141472588

IUPACtert-butyl N-(1-phenanthridin-6-ylethyl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-13(21-19(23)24-20(2,3)4)18-16-11-6-5-9-14(16)15-10-7-8-12-17(15)22-18/h5-13H,1-4H3,(H,21,23)
InChIKeyZKXMPYYCKHWROZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate

tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate (PubChem CID 141472588) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-phenanthridin-6-ylethyl)carbamate
PubChem CID141472588
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nametert-butyl N-(1-phenanthridin-6-ylethyl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-13(21-19(23)24-20(2,3)4)18-16-11-6-5-9-14(16)15-10-7-8-12-17(15)22-18/h5-13H,1-4H3,(H,21,23)
InChIKeyZKXMPYYCKHWROZ-UHFFFAOYSA-N
XLogP4.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.97
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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Related Compounds

tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 67124246
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[1-(3-hydroxy-2-pyridinyl)ethyl]carbamate
CID 140527519
tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate
CID 155691123
4-ethyl-5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 89466453
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[(1S)-1-[4-(ethylcarbamoyl)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 59634688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate?
The IUPAC name of tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate (CID 141472588) is tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ccccc2c2ccccc12.
What is the InChIKey of tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate?
The InChIKey is ZKXMPYYCKHWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13(21-19(23)24-20(2,3)4)18-16-11-6-5-9-14(16)15-10-7-8-12-17(15)22-18/h5-13H,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate?
tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate has a molecular weight of 322.41 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate is sourced from PubChem (CID 141472588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).