N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide

C29H31N5O4 — CID 91072144

IUPACN-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide
SMILESCOC(C)COc1ccc2c(N3CCN(NC(=O)c4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIInChI=1S/C29H31N5O4/c1-21(36-2)19-37-25-12-13-26-27(18-25)30-20-31-28(26)33-14-16-34(17-15-33)32-29(35)22-8-10-24(11-9-22)38-23-6-4-3-5-7-23/h3-13,18,20-21H,14-17,19H2,1-2H3,(H,32,35)
InChIKeyFZDIJTLCFCWWDW-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.30
Rot. Bonds9

About N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide

N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide (PubChem CID 91072144) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide
PubChem CID91072144
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC NameN-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide
SMILESCOC(C)COc1ccc2c(N3CCN(NC(=O)c4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIInChI=1S/C29H31N5O4/c1-21(36-2)19-37-25-12-13-26-27(18-25)30-20-31-28(26)33-14-16-34(17-15-33)32-29(35)22-8-10-24(11-9-22)38-23-6-4-3-5-7-23/h3-13,18,20-21H,14-17,19H2,1-2H3,(H,32,35)
InChIKeyFZDIJTLCFCWWDW-UHFFFAOYSA-N
XLogP4.30
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide?
The IUPAC name of N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide (CID 91072144) is N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide.
What is the SMILES notation for N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide?
The canonical SMILES for N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide is COC(C)COc1ccc2c(N3CCN(NC(=O)c4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1.
What is the InChIKey of N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide?
The InChIKey is FZDIJTLCFCWWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-21(36-2)19-37-25-12-13-26-27(18-25)30-20-31-28(26)33-14-16-34(17-15-33)32-29(35)22-8-10-24(11-9-22)38-23-6-4-3-5-7-23/h3-13,18,20-21H,14-17,19H2,1-2H3,(H,32,35).
What are the key properties of N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide?
N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide has a molecular weight of 513.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide is sourced from PubChem (CID 91072144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).