2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

C25H24N4O3 — CID 167490777

IUPAC2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)CC#N)c1cccc2ccccc12
InChIInChI=1S/C25H24N4O3/c1-17(20-12-6-9-18-7-2-4-10-21(18)20)27-25(32)22-11-5-3-8-19(22)13-14-23(30)28-29-24(31)15-16-26/h2-12,17H,13-15H2,1H3,(H,27,32)(H,28,30)(H,29,31)/t17-/m1/s1
InChIKeyIWVZXRROWRFCKB-QGZVFWFLSA-N
MW428.49 g/mol
LogP3.32
Rot. Bonds7

About 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 167490777) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
PubChem CID167490777
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)CC#N)c1cccc2ccccc12
InChIInChI=1S/C25H24N4O3/c1-17(20-12-6-9-18-7-2-4-10-21(18)20)27-25(32)22-11-5-3-8-19(22)13-14-23(30)28-29-24(31)15-16-26/h2-12,17H,13-15H2,1H3,(H,27,32)(H,28,30)(H,29,31)/t17-/m1/s1
InChIKeyIWVZXRROWRFCKB-QGZVFWFLSA-N
XLogP3.32
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The IUPAC name of 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide (CID 167490777) is 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide.
What is the SMILES notation for 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The canonical SMILES for 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)CC#N)c1cccc2ccccc12.
What is the InChIKey of 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
The InChIKey is IWVZXRROWRFCKB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17(20-12-6-9-18-7-2-4-10-21(18)20)27-25(32)22-11-5-3-8-19(22)13-14-23(30)28-29-24(31)15-16-26/h2-12,17H,13-15H2,1H3,(H,27,32)(H,28,30)(H,29,31)/t17-/m1/s1.
What are the key properties of 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide?
2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-cyanoacetyl)hydrazinyl]-3-oxopropyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 167490777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).