N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide

C20H19Cl2N5O3 — CID 118711634

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide
SMILESN#CCNC(=O)CNC(=O)C(Cc1ccccn1)NC(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N5O3/c21-14-7-13(8-15(22)10-14)9-18(28)27-17(11-16-3-1-2-5-24-16)20(30)26-12-19(29)25-6-4-23/h1-3,5,7-8,10,17H,6,9,11-12H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyBZTAVLPRISYGFX-UHFFFAOYSA-N
MW448.31 g/mol
LogP1.41
Rot. Bonds9

About N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide (PubChem CID 118711634) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide
PubChem CID118711634
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide
SMILESN#CCNC(=O)CNC(=O)C(Cc1ccccn1)NC(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N5O3/c21-14-7-13(8-15(22)10-14)9-18(28)27-17(11-16-3-1-2-5-24-16)20(30)26-12-19(29)25-6-4-23/h1-3,5,7-8,10,17H,6,9,11-12H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyBZTAVLPRISYGFX-UHFFFAOYSA-N
XLogP1.41
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide (CID 118711634) is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide is N#CCNC(=O)CNC(=O)C(Cc1ccccn1)NC(=O)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide?
The InChIKey is BZTAVLPRISYGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c21-14-7-13(8-15(22)10-14)9-18(28)27-17(11-16-3-1-2-5-24-16)20(30)26-12-19(29)25-6-4-23/h1-3,5,7-8,10,17H,6,9,11-12H2,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide has a molecular weight of 448.31 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 118711634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).