N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide

C26H22N4O2 — CID 166633397

IUPACN-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2cnn(C)c2c1)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N4O2/c1-3-24(31)30(22-15-14-21-18-28-29(2)23(21)16-22)25(20-12-8-5-9-13-20)26(32)27-17-19-10-6-4-7-11-19/h1,4-16,18,25H,17H2,2H3,(H,27,32)
InChIKeyWLFCQWCFTAPDQR-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.60
Rot. Bonds6

About N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide

N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide (PubChem CID 166633397) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide
PubChem CID166633397
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2cnn(C)c2c1)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N4O2/c1-3-24(31)30(22-15-14-21-18-28-29(2)23(21)16-22)25(20-12-8-5-9-13-20)26(32)27-17-19-10-6-4-7-11-19/h1,4-16,18,25H,17H2,2H3,(H,27,32)
InChIKeyWLFCQWCFTAPDQR-UHFFFAOYSA-N
XLogP3.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide?
The IUPAC name of N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide (CID 166633397) is N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide is C#CC(=O)N(c1ccc2cnn(C)c2c1)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide?
The InChIKey is WLFCQWCFTAPDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-3-24(31)30(22-15-14-21-18-28-29(2)23(21)16-22)25(20-12-8-5-9-13-20)26(32)27-17-19-10-6-4-7-11-19/h1,4-16,18,25H,17H2,2H3,(H,27,32).
What are the key properties of N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide?
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide has a molecular weight of 422.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-6-yl)prop-2-ynamide is sourced from PubChem (CID 166633397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).