N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C19H18N4O3 — CID 137007137

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C19H18N4O3/c24-14-10-8-13(9-11-14)12-20-23-18(25)7-3-6-17-21-16-5-2-1-4-15(16)19(26)22-17/h1-2,4-5,8-12,24H,3,6-7H2,(H,23,25)(H,21,22,26)/b20-12+
InChIKeyUSWDMPTZXYPXHB-UDWIEESQSA-N
MW350.38 g/mol
LogP2.10
Rot. Bonds6

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 137007137) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID137007137
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C19H18N4O3/c24-14-10-8-13(9-11-14)12-20-23-18(25)7-3-6-17-21-16-5-2-1-4-15(16)19(26)22-17/h1-2,4-5,8-12,24H,3,6-7H2,(H,23,25)(H,21,22,26)/b20-12+
InChIKeyUSWDMPTZXYPXHB-UDWIEESQSA-N
XLogP2.10
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 137007137) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1ccc(O)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is USWDMPTZXYPXHB-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-14-10-8-13(9-11-14)12-20-23-18(25)7-3-6-17-21-16-5-2-1-4-15(16)19(26)22-17/h1-2,4-5,8-12,24H,3,6-7H2,(H,23,25)(H,21,22,26)/b20-12+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 350.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 137007137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).