N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide

C26H22N4O2 — CID 6407320

IUPACN,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide
SMILESC#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H22N4O2/c1-4-17-32-21-15-11-18(12-16-21)24-22-7-5-6-8-23(22)25(29-28-24)27-20-13-9-19(10-14-20)26(31)30(2)3/h1,5-16H,17H2,2-3H3,(H,27,29)
InChIKeySFUFCBRFSYFWTH-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.75
Rot. Bonds6

About N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide

N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide (PubChem CID 6407320) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide
PubChem CID6407320
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide
SMILESC#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H22N4O2/c1-4-17-32-21-15-11-18(12-16-21)24-22-7-5-6-8-23(22)25(29-28-24)27-20-13-9-19(10-14-20)26(31)30(2)3/h1,5-16H,17H2,2-3H3,(H,27,29)
InChIKeySFUFCBRFSYFWTH-UHFFFAOYSA-N
XLogP4.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-hydroxyphenyl)phthalazin-1-yl]amino]-N,N-dimethylbenzamide
CID 1388925
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
CID 5292441
2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
CID 6406985
4-(4-methylphenyl)-N-[4-[4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenoxy]phenyl]phthalazin-1-amine
CID 3657451
N,N-dimethyl-4-(4-phenylmethoxyphthalazin-1-yl)benzamide
CID 23876950
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide
CID 3977497
2-[4-[[4-[3-(diethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl]amino]phenoxy]acetamide
CID 1419361
4-(4-ethynylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 59427332
N,N-dimethyl-4-(2-phenoxyethoxy)benzamide
CID 28639806
4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile
CID 67317676

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide (CID 6407320) is N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide is C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide?
The InChIKey is SFUFCBRFSYFWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-4-17-32-21-15-11-18(12-16-21)24-22-7-5-6-8-23(22)25(29-28-24)27-20-13-9-19(10-14-20)26(31)30(2)3/h1,5-16H,17H2,2-3H3,(H,27,29).
What are the key properties of N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide?
N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide has a molecular weight of 422.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-(4-prop-2-ynoxyphenyl)phthalazin-1-yl]amino]benzamide is sourced from PubChem (CID 6407320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).