N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine

C27H34N4O2 — CID 57044705

IUPACN-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine
SMILESCCC1(CC)Cc2cnc(Nc3ccc(OCCN(C)C)cc3)nc2-c2cc(OC)ccc21
InChIInChI=1S/C27H34N4O2/c1-6-27(7-2)17-19-18-28-26(30-25(19)23-16-22(32-5)12-13-24(23)27)29-20-8-10-21(11-9-20)33-15-14-31(3)4/h8-13,16,18H,6-7,14-15,17H2,1-5H3,(H,28,29,30)
InChIKeyILPJOSURFPSLHU-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.45
Rot. Bonds9

About N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine

N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine (PubChem CID 57044705) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine
PubChem CID57044705
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine
SMILESCCC1(CC)Cc2cnc(Nc3ccc(OCCN(C)C)cc3)nc2-c2cc(OC)ccc21
InChIInChI=1S/C27H34N4O2/c1-6-27(7-2)17-19-18-28-26(30-25(19)23-16-22(32-5)12-13-24(23)27)29-20-8-10-21(11-9-20)33-15-14-31(3)4/h8-13,16,18H,6-7,14-15,17H2,1-5H3,(H,28,29,30)
InChIKeyILPJOSURFPSLHU-UHFFFAOYSA-N
XLogP5.45
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine (CID 57044705) is N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine is CCC1(CC)Cc2cnc(Nc3ccc(OCCN(C)C)cc3)nc2-c2cc(OC)ccc21.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine?
The InChIKey is ILPJOSURFPSLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-6-27(7-2)17-19-18-28-26(30-25(19)23-16-22(32-5)12-13-24(23)27)29-20-8-10-21(11-9-20)33-15-14-31(3)4/h8-13,16,18H,6-7,14-15,17H2,1-5H3,(H,28,29,30).
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine?
N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine has a molecular weight of 446.60 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine is sourced from PubChem (CID 57044705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).