N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide

C24H25ClN4O3 — CID 166629419

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cccc(CO)c3)c2Cl)nc1
InChIInChI=1S/C24H25ClN4O3/c1-16(31)27-11-10-26-13-18-8-9-22(28-14-18)29-24(32)21-7-3-6-20(23(21)25)19-5-2-4-17(12-19)15-30/h2-9,12,14,26,30H,10-11,13,15H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyBRANKEAJFITESL-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.37
Rot. Bonds9

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide (PubChem CID 166629419) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide
PubChem CID166629419
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cccc(CO)c3)c2Cl)nc1
InChIInChI=1S/C24H25ClN4O3/c1-16(31)27-11-10-26-13-18-8-9-22(28-14-18)29-24(32)21-7-3-6-20(23(21)25)19-5-2-4-17(12-19)15-30/h2-9,12,14,26,30H,10-11,13,15H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyBRANKEAJFITESL-UHFFFAOYSA-N
XLogP3.37
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide (CID 166629419) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide is CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cccc(CO)c3)c2Cl)nc1.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide?
The InChIKey is BRANKEAJFITESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16(31)27-11-10-26-13-18-8-9-22(28-14-18)29-24(32)21-7-3-6-20(23(21)25)19-5-2-4-17(12-19)15-30/h2-9,12,14,26,30H,10-11,13,15H2,1H3,(H,27,31)(H,28,29,32).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide has a molecular weight of 452.94 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-[3-(hydroxymethyl)phenyl]benzamide is sourced from PubChem (CID 166629419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).