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

C20H22N4O3 — CID 178187103

IUPAC(1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
SMILESCCOCCCN1C(=O)N=C2C=CC=CC2/C1=N/C(=O)Nc1ccccc1
InChIInChI=1S/C20H22N4O3/c1-2-27-14-8-13-24-18(16-11-6-7-12-17(16)22-20(24)26)23-19(25)21-15-9-4-3-5-10-15/h3-7,9-12,16H,2,8,13-14H2,1H3,(H,21,25)/b23-18-
InChIKeyKVAVVASVSGUJSA-NKFKGCMQSA-N
MW366.42 g/mol
LogP3.66
Rot. Bonds6

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

(1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea (PubChem CID 178187103) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea.

Molecular Properties

Compound Name(1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
PubChem CID178187103
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
SMILESCCOCCCN1C(=O)N=C2C=CC=CC2/C1=N/C(=O)Nc1ccccc1
InChIInChI=1S/C20H22N4O3/c1-2-27-14-8-13-24-18(16-11-6-7-12-17(16)22-20(24)26)23-19(25)21-15-9-4-3-5-10-15/h3-7,9-12,16H,2,8,13-14H2,1H3,(H,21,25)/b23-18-
InChIKeyKVAVVASVSGUJSA-NKFKGCMQSA-N
XLogP3.66
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
The IUPAC name of (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea (CID 178187103) is (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea.
What is the SMILES notation for (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
The canonical SMILES for (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea is CCOCCCN1C(=O)N=C2C=CC=CC2/C1=N/C(=O)Nc1ccccc1.
What is the InChIKey of (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
The InChIKey is KVAVVASVSGUJSA-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-27-14-8-13-24-18(16-11-6-7-12-17(16)22-20(24)26)23-19(25)21-15-9-4-3-5-10-15/h3-7,9-12,16H,2,8,13-14H2,1H3,(H,21,25)/b23-18-.
What are the key properties of (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea?
(1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea has a molecular weight of 366.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea is sourced from PubChem (CID 178187103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).