(NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

C21H22N4O — CID 145391146

IUPAC(NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
SMILESO/N=C1\CC(C2=CCCC=C2)Cc2nc(NCc3ccccc3)ncc21
InChIInChI=1S/C21H22N4O/c26-25-20-12-17(16-9-5-2-6-10-16)11-19-18(20)14-23-21(24-19)22-13-15-7-3-1-4-8-15/h1,3-5,7-10,14,17,26H,2,6,11-13H2,(H,22,23,24)/b25-20+
InChIKeyAWAKQFXAWOFRJE-LKUDQCMESA-N
MW346.43 g/mol
LogP4.11
Rot. Bonds4

About (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

(NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine (PubChem CID 145391146) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
PubChem CID145391146
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
SMILESO/N=C1\CC(C2=CCCC=C2)Cc2nc(NCc3ccccc3)ncc21
InChIInChI=1S/C21H22N4O/c26-25-20-12-17(16-9-5-2-6-10-16)11-19-18(20)14-23-21(24-19)22-13-15-7-3-1-4-8-15/h1,3-5,7-10,14,17,26H,2,6,11-13H2,(H,22,23,24)/b25-20+
InChIKeyAWAKQFXAWOFRJE-LKUDQCMESA-N
XLogP4.11
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine (CID 145391146) is (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine is O/N=C1\CC(C2=CCCC=C2)Cc2nc(NCc3ccccc3)ncc21.
What is the InChIKey of (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
The InChIKey is AWAKQFXAWOFRJE-LKUDQCMESA-N. The full InChI is InChI=1S/C21H22N4O/c26-25-20-12-17(16-9-5-2-6-10-16)11-19-18(20)14-23-21(24-19)22-13-15-7-3-1-4-8-15/h1,3-5,7-10,14,17,26H,2,6,11-13H2,(H,22,23,24)/b25-20+.
What are the key properties of (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine?
(NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine has a molecular weight of 346.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(benzylamino)-7-cyclohexa-1,5-dien-1-yl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine is sourced from PubChem (CID 145391146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).