(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea

C24H22N4O3 — CID 178186526

IUPAC(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOc1cccc(CN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H22N4O3/c1-31-19-11-7-10-18(14-19)16-28-22(20-12-5-6-13-21(20)26-24(28)30)27-23(29)25-15-17-8-3-2-4-9-17/h2-14,20H,15-16H2,1H3,(H,25,29)/b27-22-
InChIKeyPESKFEKAUFTUED-QYQHSDTDSA-N
MW414.47 g/mol
LogP4.12
Rot. Bonds5

About (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea

(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea (PubChem CID 178186526) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
PubChem CID178186526
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOc1cccc(CN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H22N4O3/c1-31-19-11-7-10-18(14-19)16-28-22(20-12-5-6-13-21(20)26-24(28)30)27-23(29)25-15-17-8-3-2-4-9-17/h2-14,20H,15-16H2,1H3,(H,25,29)/b27-22-
InChIKeyPESKFEKAUFTUED-QYQHSDTDSA-N
XLogP4.12
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 ≤ 54.12
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

(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
CID 178186612
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 78328408
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
N-[(3-methoxyphenyl)methyl]-2-[2-[(Z)-(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]-1,3-thiazol-4-yl]acetamide
CID 156590051
3-benzyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide
CID 71728226
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
2-(cyclopropylmethylamino)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119678219
N-[(3-methoxyphenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 73258308
1-[(3-methoxyphenyl)methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917834
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The IUPAC name of (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea (CID 178186526) is (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea.
What is the SMILES notation for (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The canonical SMILES for (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea is COc1cccc(CN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)NCc2ccccc2)c1.
What is the InChIKey of (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The InChIKey is PESKFEKAUFTUED-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-31-19-11-7-10-18(14-19)16-28-22(20-12-5-6-13-21(20)26-24(28)30)27-23(29)25-15-17-8-3-2-4-9-17/h2-14,20H,15-16H2,1H3,(H,25,29)/b27-22-.
What are the key properties of (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
(3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea has a molecular weight of 414.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[3-[(3-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea is sourced from PubChem (CID 178186526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).