2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

C30H46N6O — CID 162072200

IUPAC2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CCN(CC)OCCc1ccc(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H42N6O.CH4/c1-5-35(6-2)36-20-19-22-11-13-23(14-12-22)21-30-24-15-17-25(18-16-24)31-29-32-27-10-8-7-9-26(27)28(33-29)34(3)4;/h7-14,24-25,30H,5-6,15-21H2,1-4H3,(H,31,32,33);1H4
InChIKeyZBFUWNWLJFAPBA-UHFFFAOYSA-N
MW506.74 g/mol
LogP5.66
Rot. Bonds12

About 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (PubChem CID 162072200) has the molecular formula C30H46N6O and a molecular weight of 506.74 g/mol. Its IUPAC name is 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
PubChem CID162072200
Molecular FormulaC30H46N6O
Molecular Weight506.74 g/mol
Exact Mass506.37
IUPAC Name2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CCN(CC)OCCc1ccc(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H42N6O.CH4/c1-5-35(6-2)36-20-19-22-11-13-23(14-12-22)21-30-24-15-17-25(18-16-24)31-29-32-27-10-8-7-9-26(27)28(33-29)34(3)4;/h7-14,24-25,30H,5-6,15-21H2,1-4H3,(H,31,32,33);1H4
InChIKeyZBFUWNWLJFAPBA-UHFFFAOYSA-N
XLogP5.66
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The IUPAC name of 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (CID 162072200) is 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.
What is the SMILES notation for 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The canonical SMILES for 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is C.CCN(CC)OCCc1ccc(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The InChIKey is ZBFUWNWLJFAPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O.CH4/c1-5-35(6-2)36-20-19-22-11-13-23(14-12-22)21-30-24-15-17-25(18-16-24)31-29-32-27-10-8-7-9-26(27)28(33-29)34(3)4;/h7-14,24-25,30H,5-6,15-21H2,1-4H3,(H,31,32,33);1H4.
What are the key properties of 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane has a molecular weight of 506.74 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is sourced from PubChem (CID 162072200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).