N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C21H24ClN3O3 — CID 54180480

About N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 54180480) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 54180480
• Molecular Formula: C21H24ClN3O3
• Molecular Weight: 401.89 g/mol
• Exact Mass: 401.15
• IUPAC Name: N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: O=C(NCC1CCN(C[C@H]2COc3ccc(Cl)cc3O2)CC1)c1ccccn1
• InChI: InChI=1S/C21H24ClN3O3/c22-16-4-5-19-20(11-16)28-17(14-27-19)13-25-9-6-15(7-10-25)12-24-21(26)18-3-1-2-8-23-18/h1-5,8,11,15,17H,6-7,9-10,12-14H2,(H,24,26)/t17-/m0/s1
• InChIKey: PBKTXDGXABFTFS-KRWDZBQOSA-N
• XLogP: 3.02
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.89
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 54180480) is N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is O=C(NCC1CCN(C[C@H]2COc3ccc(Cl)cc3O2)CC1)c1ccccn1.

What is the InChIKey of N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is PBKTXDGXABFTFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-16-4-5-19-20(11-16)28-17(14-27-19)13-25-9-6-15(7-10-25)12-24-21(26)18-3-1-2-8-23-18/h1-5,8,11,15,17H,6-7,9-10,12-14H2,(H,24,26)/t17-/m0/s1.

What are the key properties of N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?

N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 401.89 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 54180480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).