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

C25H28N4O3 — CID 166625984

IUPACN-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide
SMILESCOc1nc(NC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIInChI=1S/C25H28N4O3/c1-17-21(19-8-5-4-6-9-19)10-7-11-22(17)24(31)28-23-13-12-20(25(29-23)32-3)16-26-14-15-27-18(2)30/h4-13,26H,14-16H2,1-3H3,(H,27,30)(H,28,29,31)
InChIKeyUTWVUVPGCKSGGN-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.54
Rot. Bonds9

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

N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide (PubChem CID 166625984) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide
PubChem CID166625984
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide
SMILESCOc1nc(NC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIInChI=1S/C25H28N4O3/c1-17-21(19-8-5-4-6-9-19)10-7-11-22(17)24(31)28-23-13-12-20(25(29-23)32-3)16-26-14-15-27-18(2)30/h4-13,26H,14-16H2,1-3H3,(H,27,30)(H,28,29,31)
InChIKeyUTWVUVPGCKSGGN-UHFFFAOYSA-N
XLogP3.54
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.54
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-methyl-3-phenylbenzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide (CID 166625984) is N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide is COc1nc(NC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide?
The InChIKey is UTWVUVPGCKSGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-21(19-8-5-4-6-9-19)10-7-11-22(17)24(31)28-23-13-12-20(25(29-23)32-3)16-26-14-15-27-18(2)30/h4-13,26H,14-16H2,1-3H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide?
N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide has a molecular weight of 432.52 g/mol, XLogP of 3.54, 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-methyl-3-phenylbenzamide is sourced from PubChem (CID 166625984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).