N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine

C28H36N4O — CID 45235177

About N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine

N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine (PubChem CID 45235177) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine
• PubChem CID: 45235177
• Molecular Formula: C28H36N4O
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.29
• IUPAC Name: N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine
• SMILES: COCCN(Cc1cccn1-c1ccccn1)CC1CCCN(C2Cc3ccccc3C2)C1
• InChI: InChI=1S/C28H36N4O/c1-33-17-16-30(22-26-11-7-15-32(26)28-12-4-5-13-29-28)20-23-8-6-14-31(21-23)27-18-24-9-2-3-10-25(24)19-27/h2-5,7,9-13,15,23,27H,6,8,14,16-22H2,1H3
• InChIKey: UNOOOWGTMZJMOW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine?

The IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine (CID 45235177) is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine.

What is the SMILES notation for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine?

The canonical SMILES for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine is COCCN(Cc1cccn1-c1ccccn1)CC1CCCN(C2Cc3ccccc3C2)C1.

What is the InChIKey of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine?

The InChIKey is UNOOOWGTMZJMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-33-17-16-30(22-26-11-7-15-32(26)28-12-4-5-13-29-28)20-23-8-6-14-31(21-23)27-18-24-9-2-3-10-25(24)19-27/h2-5,7,9-13,15,23,27H,6,8,14,16-22H2,1H3.

What are the key properties of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine?

N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine has a molecular weight of 444.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine is sourced from PubChem (CID 45235177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).