(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea

C24H22N4O3 — CID 178186612

IUPAC(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
SMILESCOc1ccc(CCN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-16-28-22(20-9-5-6-10-21(20)26-24(28)30)27-23(29)25-18-7-3-2-4-8-18/h2-14,20H,15-16H2,1H3,(H,25,29)/b27-22-
InChIKeyCKMAYQRUYUSSKV-QYQHSDTDSA-N
MW414.47 g/mol
LogP4.49
Rot. Bonds5

About (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea

(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea (PubChem CID 178186612) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea.

Molecular Properties

Compound Name(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
PubChem CID178186612
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
SMILESCOc1ccc(CCN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-16-28-22(20-9-5-6-10-21(20)26-24(28)30)27-23(29)25-18-7-3-2-4-8-18/h2-14,20H,15-16H2,1H3,(H,25,29)/b27-22-
InChIKeyCKMAYQRUYUSSKV-QYQHSDTDSA-N
XLogP4.49
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 178186526
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 78328408
2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4531717
N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
CID 167996902
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3140278
2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4148396
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
1-(1-acetylpiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 20908043
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
N-[2-(4-methoxyphenyl)ethyl]-N'-phenylpropanediamide
CID 108948790

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
The IUPAC name of (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea (CID 178186612) is (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea.
What is the SMILES notation for (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
The canonical SMILES for (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea is COc1ccc(CCN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
The InChIKey is CKMAYQRUYUSSKV-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-16-28-22(20-9-5-6-10-21(20)26-24(28)30)27-23(29)25-18-7-3-2-4-8-18/h2-14,20H,15-16H2,1H3,(H,25,29)/b27-22-.
What are the key properties of (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea has a molecular weight of 414.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea is sourced from PubChem (CID 178186612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).