N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C29H31N3O3 — CID 42480111

About N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42480111) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42480111
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCC(N[C@H]3CCCc4ccccc43)CC2)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N3O3/c33-29(21-8-13-27-28(18-21)35-19-34-27)31-22-9-11-24(12-10-22)32-16-14-23(15-17-32)30-26-7-3-5-20-4-1-2-6-25(20)26/h1-2,4,6,8-13,18,23,26,30H,3,5,7,14-17,19H2,(H,31,33)/t26-/m0/s1
• InChIKey: DBMHSTXAMFXMKT-SANMLTNESA-N
• XLogP: 5.30
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 42480111) is N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCC(N[C@H]3CCCc4ccccc43)CC2)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is DBMHSTXAMFXMKT-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O3/c33-29(21-8-13-27-28(18-21)35-19-34-27)31-22-9-11-24(12-10-22)32-16-14-23(15-17-32)30-26-7-3-5-20-4-1-2-6-25(20)26/h1-2,4,6,8-13,18,23,26,30H,3,5,7,14-17,19H2,(H,31,33)/t26-/m0/s1.

What are the key properties of N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42480111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).