N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide

C29H33N7O — CID 137057959

About N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide

N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide (PubChem CID 137057959) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide
• PubChem CID: 137057959
• Molecular Formula: C29H33N7O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.27
• IUPAC Name: N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide
• SMILES: [H]/N=C(\c1nc2c(N3CCCCC3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)CC)c2)cnc1N
• InChI: InChI=1S/C29H33N7O/c1-3-18-13-19(15-21(14-18)33-25(37)4-2)20-16-22(28(31)32-17-20)26(30)29-34-23-9-8-10-24(27(23)35-29)36-11-6-5-7-12-36/h8-10,13-17,30H,3-7,11-12H2,1-2H3,(H2,31,32)(H,33,37)(H,34,35)/b30-26-
• InChIKey: NNYSXWCFEWBLON-BXVZCJGGSA-N
• XLogP: 5.52
• TPSA: 123.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide?

The IUPAC name of N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide (CID 137057959) is N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide.

What is the SMILES notation for N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide?

The canonical SMILES for N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide is [H]/N=C(\c1nc2c(N3CCCCC3)cccc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)CC)c2)cnc1N.

What is the InChIKey of N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide?

The InChIKey is NNYSXWCFEWBLON-BXVZCJGGSA-N. The full InChI is InChI=1S/C29H33N7O/c1-3-18-13-19(15-21(14-18)33-25(37)4-2)20-16-22(28(31)32-17-20)26(30)29-34-23-9-8-10-24(27(23)35-29)36-11-6-5-7-12-36/h8-10,13-17,30H,3-7,11-12H2,1-2H3,(H2,31,32)(H,33,37)(H,34,35)/b30-26-.

What are the key properties of N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide?

N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide has a molecular weight of 495.63 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide is sourced from PubChem (CID 137057959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).