N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C30H34ClN5O3 — CID 23644784

IUPACN-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(CCCCNC(=O)CN1C(=O)c2ccccc2C1=O)CCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIInChI=1S/C30H34ClN5O3/c1-35(16-7-6-14-32-27(37)19-36-29(38)21-8-2-3-9-22(21)30(36)39)17-15-33-28-23-10-4-5-11-25(23)34-26-18-20(31)12-13-24(26)28/h2-3,8-9,12-13,18H,4-7,10-11,14-17,19H2,1H3,(H,32,37)(H,33,34)
InChIKeyYGULXWMNDJFAQR-UHFFFAOYSA-N
MW548.09 g/mol
LogP4.30
Rot. Bonds11

About N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 23644784) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID23644784
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC NameN-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(CCCCNC(=O)CN1C(=O)c2ccccc2C1=O)CCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIInChI=1S/C30H34ClN5O3/c1-35(16-7-6-14-32-27(37)19-36-29(38)21-8-2-3-9-22(21)30(36)39)17-15-33-28-23-10-4-5-11-25(23)34-26-18-20(31)12-13-24(26)28/h2-3,8-9,12-13,18H,4-7,10-11,14-17,19H2,1H3,(H,32,37)(H,33,34)
InChIKeyYGULXWMNDJFAQR-UHFFFAOYSA-N
XLogP4.30
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 23644784) is N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CN(CCCCNC(=O)CN1C(=O)c2ccccc2C1=O)CCNc1c2c(nc3cc(Cl)ccc13)CCCC2.
What is the InChIKey of N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is YGULXWMNDJFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-35(16-7-6-14-32-27(37)19-36-29(38)21-8-2-3-9-22(21)30(36)39)17-15-33-28-23-10-4-5-11-25(23)34-26-18-20(31)12-13-24(26)28/h2-3,8-9,12-13,18H,4-7,10-11,14-17,19H2,1H3,(H,32,37)(H,33,34).
What are the key properties of N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 548.09 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl-methylamino]butyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 23644784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).