[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate

C27H34N4O2 — CID 177380783

About [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate (PubChem CID 177380783) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate.

Molecular Properties

• Compound Name: [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate
• PubChem CID: 177380783
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate
• SMILES: C[C@@H](c1cccc(OC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
• InChI: InChI=1S/C27H34N4O2/c1-19(31(2)3)20-10-8-11-21(18-20)33-27(32)29-17-9-16-28-26-22-12-4-6-14-24(22)30-25-15-7-5-13-23(25)26/h4,6,8,10-12,14,18-19H,5,7,9,13,15-17H2,1-3H3,(H,28,30)(H,29,32)/t19-/m0/s1
• InChIKey: CFSVOXAPXLGZJI-IBGZPJMESA-N
• XLogP: 5.33
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate?

The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate (CID 177380783) is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate.

What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate?

The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate is C[C@@H](c1cccc(OC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C.

What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate?

The InChIKey is CFSVOXAPXLGZJI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19(31(2)3)20-10-8-11-21(18-20)33-27(32)29-17-9-16-28-26-22-12-4-6-14-24(22)30-25-15-7-5-13-23(25)26/h4,6,8,10-12,14,18-19H,5,7,9,13,15-17H2,1-3H3,(H,28,30)(H,29,32)/t19-/m0/s1.

What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate?

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate has a molecular weight of 446.60 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]carbamate is sourced from PubChem (CID 177380783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).