2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol

C25H29N3O3 — CID 57289280

IUPAC2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol
SMILESCOc1ccc2c(c1)-c1nc(Nc3cc(C)c(OCCO)c(C)c3)ncc1CC2(C)C
InChIInChI=1S/C25H29N3O3/c1-15-10-18(11-16(2)23(15)31-9-8-29)27-24-26-14-17-13-25(3,4)21-7-6-19(30-5)12-20(21)22(17)28-24/h6-7,10-12,14,29H,8-9,13H2,1-5H3,(H,26,27,28)
InChIKeySLNLCXNXDLCKFQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol

2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol (PubChem CID 57289280) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol
PubChem CID57289280
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol
SMILESCOc1ccc2c(c1)-c1nc(Nc3cc(C)c(OCCO)c(C)c3)ncc1CC2(C)C
InChIInChI=1S/C25H29N3O3/c1-15-10-18(11-16(2)23(15)31-9-8-29)27-24-26-14-17-13-25(3,4)21-7-6-19(30-5)12-20(21)22(17)28-24/h6-7,10-12,14,29H,8-9,13H2,1-5H3,(H,26,27,28)
InChIKeySLNLCXNXDLCKFQ-UHFFFAOYSA-N
XLogP4.72
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol?
The IUPAC name of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol (CID 57289280) is 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol.
What is the SMILES notation for 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol?
The canonical SMILES for 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol is COc1ccc2c(c1)-c1nc(Nc3cc(C)c(OCCO)c(C)c3)ncc1CC2(C)C.
What is the InChIKey of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol?
The InChIKey is SLNLCXNXDLCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15-10-18(11-16(2)23(15)31-9-8-29)27-24-26-14-17-13-25(3,4)21-7-6-19(30-5)12-20(21)22(17)28-24/h6-7,10-12,14,29H,8-9,13H2,1-5H3,(H,26,27,28).
What are the key properties of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol?
2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol has a molecular weight of 419.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol is sourced from PubChem (CID 57289280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).