tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate

C24H27ClN4O2 — CID 118736566

IUPACtert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C24H27ClN4O2/c1-16-5-11-20-19(15-16)22(26-13-14-27-23(30)31-24(2,3)4)29-21(28-20)12-8-17-6-9-18(25)10-7-17/h5-12,15H,13-14H2,1-4H3,(H,27,30)(H,26,28,29)/b12-8+
InChIKeyLWCJFHQSSOXBDN-XYOKQWHBSA-N
MW438.96 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate (PubChem CID 118736566) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate
PubChem CID118736566
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Nametert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate
SMILESCc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C24H27ClN4O2/c1-16-5-11-20-19(15-16)22(26-13-14-27-23(30)31-24(2,3)4)29-21(28-20)12-8-17-6-9-18(25)10-7-17/h5-12,15H,13-14H2,1-4H3,(H,27,30)(H,26,28,29)/b12-8+
InChIKeyLWCJFHQSSOXBDN-XYOKQWHBSA-N
XLogP5.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.70
H-Bond Donors ≤ 52
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 tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate (CID 118736566) is tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate is Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
The InChIKey is LWCJFHQSSOXBDN-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-16-5-11-20-19(15-16)22(26-13-14-27-23(30)31-24(2,3)4)29-21(28-20)12-8-17-6-9-18(25)10-7-17/h5-12,15H,13-14H2,1-4H3,(H,27,30)(H,26,28,29)/b12-8+.
What are the key properties of tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]ethyl]carbamate has a molecular weight of 438.96 g/mol, XLogP of 5.70, 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]-6-methylquinazolin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 118736566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).