3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one

C29H28N4O5 — CID 126405385

IUPAC3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C29H28N4O5/c1-2-37-26-18-21(12-13-25(26)38-20-27(34)32-14-16-36-17-15-32)19-30-33-28(22-8-4-3-5-9-22)31-24-11-7-6-10-23(24)29(33)35/h3-13,18-19H,2,14-17,20H2,1H3
InChIKeyBCTIGVRBHFSBPR-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.58
Rot. Bonds8

About 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126405385) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126405385
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C29H28N4O5/c1-2-37-26-18-21(12-13-25(26)38-20-27(34)32-14-16-36-17-15-32)19-30-33-28(22-8-4-3-5-9-22)31-24-11-7-6-10-23(24)29(33)35/h3-13,18-19H,2,14-17,20H2,1H3
InChIKeyBCTIGVRBHFSBPR-UHFFFAOYSA-N
XLogP3.58
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407388
3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126289249
3-[[3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126284445
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
3-[[5-bromo-3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405608
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126295632
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
2-[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 2694037

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126405385) is 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is BCTIGVRBHFSBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-2-37-26-18-21(12-13-25(26)38-20-27(34)32-14-16-36-17-15-32)19-30-33-28(22-8-4-3-5-9-22)31-24-11-7-6-10-23(24)29(33)35/h3-13,18-19H,2,14-17,20H2,1H3.
What are the key properties of 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 512.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126405385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).