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

C24H25ClN4O3 — CID 166630297

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1
InChIInChI=1S/C24H25ClN4O3/c1-16(30)27-12-11-26-14-17-9-10-22(28-15-17)29-24(31)21-8-4-7-20(23(21)25)18-5-3-6-19(13-18)32-2/h3-10,13,15,26H,11-12,14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyQCTFWJDAMIUYKH-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.89
Rot. Bonds9

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

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide (PubChem CID 166630297) 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-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide
PubChem CID166630297
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1
InChIInChI=1S/C24H25ClN4O3/c1-16(30)27-12-11-26-14-17-9-10-22(28-15-17)29-24(31)21-8-4-7-20(23(21)25)18-5-3-6-19(13-18)32-2/h3-10,13,15,26H,11-12,14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyQCTFWJDAMIUYKH-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]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide (CID 166630297) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?
The InChIKey is QCTFWJDAMIUYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16(30)27-12-11-26-14-17-9-10-22(28-15-17)29-24(31)21-8-4-7-20(23(21)25)18-5-3-6-19(13-18)32-2/h3-10,13,15,26H,11-12,14H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide 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]-2-pyridinyl]-2-chloro-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 166630297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).