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

C19H18N4O5 — CID 52971593

IUPAC(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOCCN1C(=O)N=C2C=CC=CC2/C1=N\C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O5/c1-26-9-8-23-17(13-4-2-3-5-14(13)21-19(23)25)22-18(24)20-12-6-7-15-16(10-12)28-11-27-15/h2-7,10,13H,8-9,11H2,1H3,(H,20,24)/b22-17+
InChIKeyQTTRWFHOCVMLQT-OQKWZONESA-N
MW382.38 g/mol
LogP2.61
Rot. Bonds4

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

(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea (PubChem CID 52971593) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea.

Molecular Properties

Compound Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
PubChem CID52971593
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOCCN1C(=O)N=C2C=CC=CC2/C1=N\C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O5/c1-26-9-8-23-17(13-4-2-3-5-14(13)21-19(23)25)22-18(24)20-12-6-7-15-16(10-12)28-11-27-15/h2-7,10,13H,8-9,11H2,1H3,(H,20,24)/b22-17+
InChIKeyQTTRWFHOCVMLQT-OQKWZONESA-N
XLogP2.61
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 52971608
(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
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98289728
1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea
CID 71791069
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(2-methoxyethyl)propanamide
CID 78328124
3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea
CID 3843614
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133135752
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
2-(4-acetylpiperazin-1-yl)-N-(1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 108508457

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
The IUPAC name of (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea (CID 52971593) is (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea.
What is the SMILES notation for (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
The canonical SMILES for (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea is COCCN1C(=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-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
The InChIKey is QTTRWFHOCVMLQT-OQKWZONESA-N. The full InChI is InChI=1S/C19H18N4O5/c1-26-9-8-23-17(13-4-2-3-5-14(13)21-19(23)25)22-18(24)20-12-6-7-15-16(10-12)28-11-27-15/h2-7,10,13H,8-9,11H2,1H3,(H,20,24)/b22-17+.
What are the key properties of (3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea?
(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea has a molecular weight of 382.38 g/mol, XLogP of 2.61, 4 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-(2-methoxyethyl)-2-oxo-4aH-quinazolin-4-ylidene]urea is sourced from PubChem (CID 52971593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).