tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate

C27H27ClN4O2 — CID 118736573

IUPACtert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C27H27ClN4O2/c1-27(2,3)34-26(33)30-15-14-29-25-22-16-19-6-4-5-7-20(19)17-23(22)31-24(32-25)13-10-18-8-11-21(28)12-9-18/h4-13,16-17H,14-15H2,1-3H3,(H,30,33)(H,29,31,32)/b13-10+
InChIKeyVVMMKHDHZNZYED-JLHYYAGUSA-N
MW474.99 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate (PubChem CID 118736573) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate
PubChem CID118736573
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Nametert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C27H27ClN4O2/c1-27(2,3)34-26(33)30-15-14-29-25-22-16-19-6-4-5-7-20(19)17-23(22)31-24(32-25)13-10-18-8-11-21(28)12-9-18/h4-13,16-17H,14-15H2,1-3H3,(H,30,33)(H,29,31,32)/b13-10+
InChIKeyVVMMKHDHZNZYED-JLHYYAGUSA-N
XLogP6.54
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate (CID 118736573) is tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate?
The InChIKey is VVMMKHDHZNZYED-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-27(2,3)34-26(33)30-15-14-29-25-22-16-19-6-4-5-7-20(19)17-23(22)31-24(32-25)13-10-18-8-11-21(28)12-9-18/h4-13,16-17H,14-15H2,1-3H3,(H,30,33)(H,29,31,32)/b13-10+.
What are the key properties of tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate has a molecular weight of 474.99 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 118736573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).