(E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide

C22H30N8O4 — CID 138501403

IUPAC(E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide
SMILESC=N/C(N)=N\C=C(/C)C(=O)/N=c1\nc2c(OC)c(OCCCNCCO)ccc2c2n1CCN2
InChIInChI=1S/C22H30N8O4/c1-14(13-27-21(23)24-2)20(32)29-22-28-17-15(19-26-8-10-30(19)22)5-6-16(18(17)33-3)34-12-4-7-25-9-11-31/h5-6,13,25-26,31H,2,4,7-12H2,1,3H3,(H2,23,27)/b14-13+,29-22+
InChIKeyXOUYYOCPNLFXKF-FDIRUVDZSA-N
MW470.53 g/mol
LogP0.17
Rot. Bonds10

About (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide

(E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide (PubChem CID 138501403) has the molecular formula C22H30N8O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide
PubChem CID138501403
Molecular FormulaC22H30N8O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name(E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide
SMILESC=N/C(N)=N\C=C(/C)C(=O)/N=c1\nc2c(OC)c(OCCCNCCO)ccc2c2n1CCN2
InChIInChI=1S/C22H30N8O4/c1-14(13-27-21(23)24-2)20(32)29-22-28-17-15(19-26-8-10-30(19)22)5-6-16(18(17)33-3)34-12-4-7-25-9-11-31/h5-6,13,25-26,31H,2,4,7-12H2,1,3H3,(H2,23,27)/b14-13+,29-22+
InChIKeyXOUYYOCPNLFXKF-FDIRUVDZSA-N
XLogP0.17
TPSA160.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide (CID 138501403) is (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide is C=N/C(N)=N\C=C(/C)C(=O)/N=c1\nc2c(OC)c(OCCCNCCO)ccc2c2n1CCN2.
What is the InChIKey of (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide?
The InChIKey is XOUYYOCPNLFXKF-FDIRUVDZSA-N. The full InChI is InChI=1S/C22H30N8O4/c1-14(13-27-21(23)24-2)20(32)29-22-28-17-15(19-26-8-10-30(19)22)5-6-16(18(17)33-3)34-12-4-7-25-9-11-31/h5-6,13,25-26,31H,2,4,7-12H2,1,3H3,(H2,23,27)/b14-13+,29-22+.
What are the key properties of (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide?
(E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide has a molecular weight of 470.53 g/mol, XLogP of 0.17, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[amino-(methylideneamino)methylidene]amino]-N-[8-[3-(2-hydroxyethylamino)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylprop-2-enamide is sourced from PubChem (CID 138501403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).