N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide

C24H25ClN4O3 — CID 166636544

IUPACN-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide
SMILESCOc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCNC(C)=O
InChIInChI=1S/C24H25ClN4O3/c1-16(30)27-14-13-26-15-18-11-12-21(29-24(18)32-2)28-23(31)20-10-6-9-19(22(20)25)17-7-4-3-5-8-17/h3-12,26H,13-15H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyJCCUOBQCGGCQFA-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.89
Rot. Bonds9

About N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide

N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide (PubChem CID 166636544) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide
PubChem CID166636544
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide
SMILESCOc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCNC(C)=O
InChIInChI=1S/C24H25ClN4O3/c1-16(30)27-14-13-26-15-18-11-12-21(29-24(18)32-2)28-23(31)20-10-6-9-19(22(20)25)17-7-4-3-5-8-17/h3-12,26H,13-15H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyJCCUOBQCGGCQFA-UHFFFAOYSA-N
XLogP3.89
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.89
H-Bond Donors ≤ 53
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]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide (CID 166636544) is N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide is COc1nc(NC(=O)c2cccc(-c3ccccc3)c2Cl)ccc1CNCCNC(C)=O.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The InChIKey is JCCUOBQCGGCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16(30)27-14-13-26-15-18-11-12-21(29-24(18)32-2)28-23(31)20-10-6-9-19(22(20)25)17-7-4-3-5-8-17/h3-12,26H,13-15H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide?
N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide has a molecular weight of 452.94 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chloro-3-phenylbenzamide is sourced from PubChem (CID 166636544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).