(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea

C20H20N4O5 — CID 52971608

IUPAC(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOCCCN1C(=O)N=C2C=CC=CC2/C1=N\C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O5/c1-27-10-4-9-24-18(14-5-2-3-6-15(14)22-20(24)26)23-19(25)21-13-7-8-16-17(11-13)29-12-28-16/h2-3,5-8,11,14H,4,9-10,12H2,1H3,(H,21,25)/b23-18+
InChIKeyDMHBLAUCDTZCNK-PTGBLXJZSA-N
MW396.40 g/mol
LogP3.00
Rot. Bonds5

About (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea

(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea (PubChem CID 52971608) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea.

Molecular Properties

Compound Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
PubChem CID52971608
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOCCCN1C(=O)N=C2C=CC=CC2/C1=N\C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O5/c1-27-10-4-9-24-18(14-5-2-3-6-15(14)22-20(24)26)23-19(25)21-13-7-8-16-17(11-13)29-12-28-16/h2-3,5-8,11,14H,4,9-10,12H2,1H3,(H,21,25)/b23-18+
InChIKeyDMHBLAUCDTZCNK-PTGBLXJZSA-N
XLogP3.00
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 52971593
(1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
CID 178187103
(3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea
CID 52971553
N-(1,3-benzodioxol-5-yl)-2-[(1S)-3-(3-methoxypropyl)-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 28630800
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
N-(1,3-benzodioxol-5-yl)-2-[3-(3-ethoxypropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 17423258
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(2-methoxyethyl)propanamide
CID 78328124
1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea
CID 71791069
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98289728
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42983520
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
The IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea (CID 52971608) is (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea.
What is the SMILES notation for (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
The canonical SMILES for (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea is COCCCN1C(=O)N=C2C=CC=CC2/C1=N\C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
The InChIKey is DMHBLAUCDTZCNK-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-27-10-4-9-24-18(14-5-2-3-6-15(14)22-20(24)26)23-19(25)21-13-7-8-16-17(11-13)29-12-28-16/h2-3,5-8,11,14H,4,9-10,12H2,1H3,(H,21,25)/b23-18+.
What are the key properties of (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea has a molecular weight of 396.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea is sourced from PubChem (CID 52971608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).