5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide

C29H31N5O4 — CID 6406979

IUPAC5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
SMILESCCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)cc1
InChIInChI=1S/C29H31N5O4/c1-5-34(6-2)26(35)18-38-21-14-11-19(12-15-21)27-22-9-7-8-10-23(22)28(33-32-27)31-20-13-16-25(37-4)24(17-20)29(36)30-3/h7-17H,5-6,18H2,1-4H3,(H,30,36)(H,31,33)
InChIKeyNBWCEMCNTIQCLG-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.66
Rot. Bonds10

About 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide

5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide (PubChem CID 6406979) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
PubChem CID6406979
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide
SMILESCCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)cc1
InChIInChI=1S/C29H31N5O4/c1-5-34(6-2)26(35)18-38-21-14-11-19(12-15-21)27-22-9-7-8-10-23(22)28(33-32-27)31-20-13-16-25(37-4)24(17-20)29(36)30-3/h7-17H,5-6,18H2,1-4H3,(H,30,36)(H,31,33)
InChIKeyNBWCEMCNTIQCLG-UHFFFAOYSA-N
XLogP4.66
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide (CID 6406979) is 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide is CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)cc1.
What is the InChIKey of 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
The InChIKey is NBWCEMCNTIQCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-5-34(6-2)26(35)18-38-21-14-11-19(12-15-21)27-22-9-7-8-10-23(22)28(33-32-27)31-20-13-16-25(37-4)24(17-20)29(36)30-3/h7-17H,5-6,18H2,1-4H3,(H,30,36)(H,31,33).
What are the key properties of 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide?
5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide has a molecular weight of 513.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 6406979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).