2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide

C51H48N8O3 — CID 67308931

IUPAC2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
SMILESCOCCNc1ccc(-c2cccc(C(C)C(=O)N(c3ccc(-c4ccnc(C)c4)cc3)C(C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c3ccc4nc(C)[nH]c4c3)c2)cn1
InChIInChI=1S/C51H48N8O3/c1-32-27-40(21-23-52-32)36-9-15-44(16-10-36)58-50(60)49(42-13-19-46-47(30-42)57-35(4)56-46)59(45-17-11-37(12-18-45)41-22-24-53-33(2)28-41)51(61)34(3)38-7-6-8-39(29-38)43-14-20-48(55-31-43)54-25-26-62-5/h6-24,27-31,34,49H,25-26H2,1-5H3,(H,54,55)(H,56,57)(H,58,60)
InChIKeyAAXTUSZQXRSXFM-UHFFFAOYSA-N
MW821.00 g/mol
LogP10.25
Rot. Bonds14

About 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide

2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide (PubChem CID 67308931) has the molecular formula C51H48N8O3 and a molecular weight of 821.00 g/mol. Its IUPAC name is 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
PubChem CID67308931
Molecular FormulaC51H48N8O3
Molecular Weight821.00 g/mol
Exact Mass820.38
IUPAC Name2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
SMILESCOCCNc1ccc(-c2cccc(C(C)C(=O)N(c3ccc(-c4ccnc(C)c4)cc3)C(C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c3ccc4nc(C)[nH]c4c3)c2)cn1
InChIInChI=1S/C51H48N8O3/c1-32-27-40(21-23-52-32)36-9-15-44(16-10-36)58-50(60)49(42-13-19-46-47(30-42)57-35(4)56-46)59(45-17-11-37(12-18-45)41-22-24-53-33(2)28-41)51(61)34(3)38-7-6-8-39(29-38)43-14-20-48(55-31-43)54-25-26-62-5/h6-24,27-31,34,49H,25-26H2,1-5H3,(H,54,55)(H,56,57)(H,58,60)
InChIKeyAAXTUSZQXRSXFM-UHFFFAOYSA-N
XLogP10.25
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.00
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide with MolForge

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Related Compounds

ethane;2-[3-[6-(methylamino)-3-pyridinyl]phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 143818025
2-[3-(3-cyanophenyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67309019
2-(6-methoxynaphthalen-2-yl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67308427
(2R)-2-(3-fluoro-4-phenylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67307773
4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)pentanamide
CID 67309518
(2R)-N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-(4-morpholin-4-ylphenyl)phenyl]propanamide
CID 67308603
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(4-nitrophenyl)propanamide
CID 67308595
methyl 2-(dimethylamino)-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 116857134
2-methyl-3-(methylamino)-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 79195442
N-[5-(3-methylphenyl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 58447730
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]benzamide
CID 87199806
(2S)-2-(3-bromophenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]pentanamide
CID 123178305

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The IUPAC name of 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide (CID 67308931) is 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide.
What is the SMILES notation for 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The canonical SMILES for 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide is COCCNc1ccc(-c2cccc(C(C)C(=O)N(c3ccc(-c4ccnc(C)c4)cc3)C(C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c3ccc4nc(C)[nH]c4c3)c2)cn1.
What is the InChIKey of 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
The InChIKey is AAXTUSZQXRSXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N8O3/c1-32-27-40(21-23-52-32)36-9-15-44(16-10-36)58-50(60)49(42-13-19-46-47(30-42)57-35(4)56-46)59(45-17-11-37(12-18-45)41-22-24-53-33(2)28-41)51(61)34(3)38-7-6-8-39(29-38)43-14-20-48(55-31-43)54-25-26-62-5/h6-24,27-31,34,49H,25-26H2,1-5H3,(H,54,55)(H,56,57)(H,58,60).
What are the key properties of 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide?
2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide has a molecular weight of 821.00 g/mol, XLogP of 10.25, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]phenyl]-N-[1-(2-methyl-3H-benzimidazol-5-yl)-2-[4-(2-methyl-4-pyridinyl)anilino]-2-oxoethyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide is sourced from PubChem (CID 67308931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).