3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid

C30H38N4O11S2 — CID 47011223

IUPAC3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid
SMILESCCOc1ccc(-n2c(CNC(CN3CCOCC3)c3ccc(C)cc3)nc3ccccc3c2=O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C30H34N4O3.2H2O4S/c1-3-37-25-14-12-24(13-15-25)34-29(32-27-7-5-4-6-26(27)30(34)35)20-31-28(21-33-16-18-36-19-17-33)23-10-8-22(2)9-11-23;2*1-5(2,3)4/h4-15,28,31H,3,16-21H2,1-2H3;2*(H2,1,2,3,4)
InChIKeyBNQRUIKGTLXWNR-UHFFFAOYSA-N
MW694.79 g/mol
LogP2.95
Rot. Bonds9

About 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid

3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid (PubChem CID 47011223) has the molecular formula C30H38N4O11S2 and a molecular weight of 694.79 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid
PubChem CID47011223
Molecular FormulaC30H38N4O11S2
Molecular Weight694.79 g/mol
Exact Mass694.20
IUPAC Name3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid
SMILESCCOc1ccc(-n2c(CNC(CN3CCOCC3)c3ccc(C)cc3)nc3ccccc3c2=O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C30H34N4O3.2H2O4S/c1-3-37-25-14-12-24(13-15-25)34-29(32-27-7-5-4-6-26(27)30(34)35)20-31-28(21-33-16-18-36-19-17-33)23-10-8-22(2)9-11-23;2*1-5(2,3)4/h4-15,28,31H,3,16-21H2,1-2H3;2*(H2,1,2,3,4)
InChIKeyBNQRUIKGTLXWNR-UHFFFAOYSA-N
XLogP2.95
TPSA217.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 51565114
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 26995174
2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 47010930
methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
CID 3557960
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
4-(4-ethoxyphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-oxobutanamide
CID 9144519
N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]quinazolin-4-amine
CID 24508581
2-amino-3-(4-ethoxyphenyl)quinazolin-4-one
CID 71652489
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5172115
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
2-(4-methoxyphenoxy)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 9144531
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid (CID 47011223) is 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid is CCOc1ccc(-n2c(CNC(CN3CCOCC3)c3ccc(C)cc3)nc3ccccc3c2=O)cc1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid?
The InChIKey is BNQRUIKGTLXWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.2H2O4S/c1-3-37-25-14-12-24(13-15-25)34-29(32-27-7-5-4-6-26(27)30(34)35)20-31-28(21-33-16-18-36-19-17-33)23-10-8-22(2)9-11-23;2*1-5(2,3)4/h4-15,28,31H,3,16-21H2,1-2H3;2*(H2,1,2,3,4).
What are the key properties of 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid?
3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid has a molecular weight of 694.79 g/mol, XLogP of 2.95, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid is sourced from PubChem (CID 47011223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).