N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide

C27H26N4O3 — CID 2000148

IUPACN-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-4-31(5-2)26(33)20-14-16-21(17-15-20)28-25(32)19-12-10-18(11-13-19)24-22-8-6-7-9-23(22)27(34)30(3)29-24/h6-17H,4-5H2,1-3H3,(H,28,32)
InChIKeySBHBGYLSQRUSCM-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.33
Rot. Bonds6

About N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide

N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide (PubChem CID 2000148) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
PubChem CID2000148
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-4-31(5-2)26(33)20-14-16-21(17-15-20)28-25(32)19-12-10-18(11-13-19)24-22-8-6-7-9-23(22)27(34)30(3)29-24/h6-17H,4-5H2,1-3H3,(H,28,32)
InChIKeySBHBGYLSQRUSCM-UHFFFAOYSA-N
XLogP4.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide?
The IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide (CID 2000148) is N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide.
What is the SMILES notation for N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide?
The canonical SMILES for N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide is CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide?
The InChIKey is SBHBGYLSQRUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-4-31(5-2)26(33)20-14-16-21(17-15-20)28-25(32)19-12-10-18(11-13-19)24-22-8-6-7-9-23(22)27(34)30(3)29-24/h6-17H,4-5H2,1-3H3,(H,28,32).
What are the key properties of N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide?
N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide is sourced from PubChem (CID 2000148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).