(E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine

C27H34N6O3 — CID 153384152

IUPAC(E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine
SMILES[H]/N=C/C(Nc1nc(-c2cccc(OCCCN3CCOCC3)c2)nc2ccc(OCC)cc12)=C(/C)N
InChIInChI=1S/C27H34N6O3/c1-3-35-22-8-9-24-23(17-22)27(31-25(18-28)19(2)29)32-26(30-24)20-6-4-7-21(16-20)36-13-5-10-33-11-14-34-15-12-33/h4,6-9,16-18,28H,3,5,10-15,29H2,1-2H3,(H,30,31,32)/b25-19+,28-18+
InChIKeyKKZBINKGYYPVEE-IJZWQZBYSA-N
MW490.61 g/mol
LogP4.05
Rot. Bonds11

About (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine

(E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine (PubChem CID 153384152) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine.

Molecular Properties

Compound Name(E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine
PubChem CID153384152
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name(E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine
SMILES[H]/N=C/C(Nc1nc(-c2cccc(OCCCN3CCOCC3)c2)nc2ccc(OCC)cc12)=C(/C)N
InChIInChI=1S/C27H34N6O3/c1-3-35-22-8-9-24-23(17-22)27(31-25(18-28)19(2)29)32-26(30-24)20-6-4-7-21(16-20)36-13-5-10-33-11-14-34-15-12-33/h4,6-9,16-18,28H,3,5,10-15,29H2,1-2H3,(H,30,31,32)/b25-19+,28-18+
InChIKeyKKZBINKGYYPVEE-IJZWQZBYSA-N
XLogP4.05
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)quinazolin-4-amine
CID 151539088
N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
CID 150752796
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 142464799
N-(1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-phenylquinazolin-4-amine
CID 59361960
2-cyclopropyl-2-[2-(3-methoxyphenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]acetamide
CID 91561241
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
6-methoxy-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 171352054
2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 166026359
(NE)-N-[1-[3-(2-morpholin-4-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 43186630
N-cyclopropyl-2-[2-(3-methoxyphenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]acetamide
CID 53322990
morpholine;2-[6-(2-morpholin-4-ylethoxy)-2-pyridin-3-ylquinazolin-4-yl]benzamide
CID 174681123
2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-ethylacetamide
CID 53319604

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine?
The IUPAC name of (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine (CID 153384152) is (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine.
What is the SMILES notation for (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine?
The canonical SMILES for (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine is [H]/N=C/C(Nc1nc(-c2cccc(OCCCN3CCOCC3)c2)nc2ccc(OCC)cc12)=C(/C)N.
What is the InChIKey of (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine?
The InChIKey is KKZBINKGYYPVEE-IJZWQZBYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-3-35-22-8-9-24-23(17-22)27(31-25(18-28)19(2)29)32-26(30-24)20-6-4-7-21(16-20)36-13-5-10-33-11-14-34-15-12-33/h4,6-9,16-18,28H,3,5,10-15,29H2,1-2H3,(H,30,31,32)/b25-19+,28-18+.
What are the key properties of (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine?
(E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine has a molecular weight of 490.61 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[6-ethoxy-2-[3-(3-morpholin-4-ylpropoxy)phenyl]quinazolin-4-yl]-1-iminobut-2-ene-2,3-diamine is sourced from PubChem (CID 153384152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).