N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide

C27H27N5O2 — CID 1386060

IUPACN,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)NC)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N5O2/c1-4-32(5-2)27(34)20-12-10-18(11-13-20)24-22-8-6-7-9-23(22)25(31-30-24)29-21-16-14-19(15-17-21)26(33)28-3/h6-17H,4-5H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyGTJHYSSQPIRAOL-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.88
Rot. Bonds7

About N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide

N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide (PubChem CID 1386060) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide
PubChem CID1386060
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)NC)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N5O2/c1-4-32(5-2)27(34)20-12-10-18(11-13-20)24-22-8-6-7-9-23(22)25(31-30-24)29-21-16-14-19(15-17-21)26(33)28-3/h6-17H,4-5H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyGTJHYSSQPIRAOL-UHFFFAOYSA-N
XLogP4.88
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide (CID 1386060) is N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide is CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)NC)cc3)c3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
The InChIKey is GTJHYSSQPIRAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-4-32(5-2)27(34)20-12-10-18(11-13-20)24-22-8-6-7-9-23(22)25(31-30-24)29-21-16-14-19(15-17-21)26(33)28-3/h6-17H,4-5H2,1-3H3,(H,28,33)(H,29,31).
What are the key properties of N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide has a molecular weight of 453.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[4-(methylcarbamoyl)anilino]phthalazin-1-yl]benzamide is sourced from PubChem (CID 1386060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).