N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C22H25BrN4O2 — CID 55984984

IUPACN-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)CCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C22H25BrN4O2/c1-4-26(5-2)13-14-27(17-10-8-9-16(23)15-17)22(29)20-18-11-6-7-12-19(18)21(28)25(3)24-20/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyVDIIBCZKZHTPAQ-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.68
Rot. Bonds7

About N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 55984984) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID55984984
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC NameN-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)CCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C22H25BrN4O2/c1-4-26(5-2)13-14-27(17-10-8-9-16(23)15-17)22(29)20-18-11-6-7-12-19(18)21(28)25(3)24-20/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyVDIIBCZKZHTPAQ-UHFFFAOYSA-N
XLogP3.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(acetamidomethyl)-N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]benzamide
CID 55985619
N-(3-bromophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 3525242
N-(furan-2-ylmethyl)-3-methyl-4-oxo-N-phenylphthalazine-1-carboxamide
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N,3-dimethyl-N-naphthalen-2-yl-4-oxophthalazine-1-carboxamide
CID 18270358
3-methyl-N-[(4-methylphenyl)methyl]-4-oxo-N-propylphthalazine-1-carboxamide
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3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 9148252
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118
N-(3-bromophenyl)-5-chloro-N-[2-(diethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 47069124
N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide
CID 18143283
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
N-(3-bromophenyl)-N-propylacetamide
CID 67272874

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 55984984) is N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is CCN(CC)CCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is VDIIBCZKZHTPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-4-26(5-2)13-14-27(17-10-8-9-16(23)15-17)22(29)20-18-11-6-7-12-19(18)21(28)25(3)24-20/h6-12,15H,4-5,13-14H2,1-3H3.
What are the key properties of N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 457.37 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55984984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).