[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate

C29H37ClN4O2 — CID 177380789

IUPAC[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate
SMILESC[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIInChI=1S/C29H37ClN4O2/c1-20(34(2)3)21-10-9-11-23(18-21)36-29(35)32-17-8-4-7-16-31-28-24-12-5-6-13-26(24)33-27-19-22(30)14-15-25(27)28/h9-11,14-15,18-20H,4-8,12-13,16-17H2,1-3H3,(H,31,33)(H,32,35)/t20-/m0/s1
InChIKeyIJTJZAWRGQSCSI-FQEVSTJZSA-N
MW509.09 g/mol
LogP6.76
Rot. Bonds10

About [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate (PubChem CID 177380789) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate
PubChem CID177380789
Molecular FormulaC29H37ClN4O2
Molecular Weight509.09 g/mol
Exact Mass508.26
IUPAC Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate
SMILESC[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIInChI=1S/C29H37ClN4O2/c1-20(34(2)3)21-10-9-11-23(18-21)36-29(35)32-17-8-4-7-16-31-28-24-12-5-6-13-26(24)33-27-19-22(30)14-15-25(27)28/h9-11,14-15,18-20H,4-8,12-13,16-17H2,1-3H3,(H,31,33)(H,32,35)/t20-/m0/s1
InChIKeyIJTJZAWRGQSCSI-FQEVSTJZSA-N
XLogP6.76
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 56.76
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-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate?
The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate (CID 177380789) is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate.
What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate?
The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate is C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C.
What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate?
The InChIKey is IJTJZAWRGQSCSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H37ClN4O2/c1-20(34(2)3)21-10-9-11-23(18-21)36-29(35)32-17-8-4-7-16-31-28-24-12-5-6-13-26(24)33-27-19-22(30)14-15-25(27)28/h9-11,14-15,18-20H,4-8,12-13,16-17H2,1-3H3,(H,31,33)(H,32,35)/t20-/m0/s1.
What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate?
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate has a molecular weight of 509.09 g/mol, XLogP of 6.76, 10 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-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]carbamate is sourced from PubChem (CID 177380789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).