1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol

C25H33N7O4 — CID 67704111

IUPAC1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol
SMILESCCNc1cc2ncnc(NCc3ccc(OCCN4CCN(C(C)O)CC4)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C25H33N7O4/c1-3-26-23-15-22-21(14-24(23)32(34)35)25(29-17-28-22)27-16-19-4-6-20(7-5-19)36-13-12-30-8-10-31(11-9-30)18(2)33/h4-7,14-15,17-18,26,33H,3,8-13,16H2,1-2H3,(H,27,28,29)
InChIKeyJHVWGNIVWJHQHV-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.92
Rot. Bonds11

About 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol

1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol (PubChem CID 67704111) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol
PubChem CID67704111
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol
SMILESCCNc1cc2ncnc(NCc3ccc(OCCN4CCN(C(C)O)CC4)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C25H33N7O4/c1-3-26-23-15-22-21(14-24(23)32(34)35)25(29-17-28-22)27-16-19-4-6-20(7-5-19)36-13-12-30-8-10-31(11-9-30)18(2)33/h4-7,14-15,17-18,26,33H,3,8-13,16H2,1-2H3,(H,27,28,29)
InChIKeyJHVWGNIVWJHQHV-UHFFFAOYSA-N
XLogP2.92
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol with MolForge

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Related Compounds

7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
7-N-ethyl-4-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-nitroquinazoline-4,7-diamine
CID 21465428
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 21465385
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
CID 22921847
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 22921725
4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
CID 23293052
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol (CID 67704111) is 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol is CCNc1cc2ncnc(NCc3ccc(OCCN4CCN(C(C)O)CC4)cc3)c2cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol?
The InChIKey is JHVWGNIVWJHQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-3-26-23-15-22-21(14-24(23)32(34)35)25(29-17-28-22)27-16-19-4-6-20(7-5-19)36-13-12-30-8-10-31(11-9-30)18(2)33/h4-7,14-15,17-18,26,33H,3,8-13,16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol?
1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol has a molecular weight of 495.58 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 67704111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).