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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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).