[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate

C30H39ClN4O2 — CID 177380790

IUPAC[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate
SMILESC[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIInChI=1S/C30H39ClN4O2/c1-21(35(2)3)22-11-10-12-24(19-22)37-30(36)33-18-9-5-4-8-17-32-29-25-13-6-7-14-27(25)34-28-20-23(31)15-16-26(28)29/h10-12,15-16,19-21H,4-9,13-14,17-18H2,1-3H3,(H,32,34)(H,33,36)/t21-/m0/s1
InChIKeyYXONDHWNKWLFQQ-NRFANRHFSA-N
MW523.12 g/mol
LogP7.15
Rot. Bonds11

About [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate (PubChem CID 177380790) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate
PubChem CID177380790
Molecular FormulaC30H39ClN4O2
Molecular Weight523.12 g/mol
Exact Mass522.28
IUPAC Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate
SMILESC[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIInChI=1S/C30H39ClN4O2/c1-21(35(2)3)22-11-10-12-24(19-22)37-30(36)33-18-9-5-4-8-17-32-29-25-13-6-7-14-27(25)34-28-20-23(31)15-16-26(28)29/h10-12,15-16,19-21H,4-9,13-14,17-18H2,1-3H3,(H,32,34)(H,33,36)/t21-/m0/s1
InChIKeyYXONDHWNKWLFQQ-NRFANRHFSA-N
XLogP7.15
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate (CID 177380790) is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate.
What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate is C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C.
What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
The InChIKey is YXONDHWNKWLFQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c1-21(35(2)3)22-11-10-12-24(19-22)37-30(36)33-18-9-5-4-8-17-32-29-25-13-6-7-14-27(25)34-28-20-23(31)15-16-26(28)29/h10-12,15-16,19-21H,4-9,13-14,17-18H2,1-3H3,(H,32,34)(H,33,36)/t21-/m0/s1.
What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate?
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate has a molecular weight of 523.12 g/mol, XLogP of 7.15, 11 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-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]carbamate is sourced from PubChem (CID 177380790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).