N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide

C38H46ClN5O2 — CID 73347432

IUPACN-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide
SMILESCc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIInChI=1S/C38H46ClN5O2/c1-26-13-12-18-32(27(26)2)43-34-17-8-6-15-31(34)38(46)42-24-9-3-4-19-36(45)40-22-10-11-23-41-37-29-14-5-7-16-33(29)44-35-25-28(39)20-21-30(35)37/h6,8,12-13,15,17-18,20-21,25,43H,3-5,7,9-11,14,16,19,22-24H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)
InChIKeyXWGBBESHNNQHBU-UHFFFAOYSA-N
MW640.27 g/mol
LogP8.43
Rot. Bonds15

About N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide

N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide (PubChem CID 73347432) has the molecular formula C38H46ClN5O2 and a molecular weight of 640.27 g/mol. Its IUPAC name is N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide.

Molecular Properties

Compound NameN-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide
PubChem CID73347432
Molecular FormulaC38H46ClN5O2
Molecular Weight640.27 g/mol
Exact Mass639.33
IUPAC NameN-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide
SMILESCc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIInChI=1S/C38H46ClN5O2/c1-26-13-12-18-32(27(26)2)43-34-17-8-6-15-31(34)38(46)42-24-9-3-4-19-36(45)40-22-10-11-23-41-37-29-14-5-7-16-33(29)44-35-25-28(39)20-21-30(35)37/h6,8,12-13,15,17-18,20-21,25,43H,3-5,7,9-11,14,16,19,22-24H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)
InChIKeyXWGBBESHNNQHBU-UHFFFAOYSA-N
XLogP8.43
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.27
LogP ≤ 58.43
H-Bond Donors ≤ 54
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 N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide?
The IUPAC name of N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide (CID 73347432) is N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide.
What is the SMILES notation for N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide?
The canonical SMILES for N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide is Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C.
What is the InChIKey of N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide?
The InChIKey is XWGBBESHNNQHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46ClN5O2/c1-26-13-12-18-32(27(26)2)43-34-17-8-6-15-31(34)38(46)42-24-9-3-4-19-36(45)40-22-10-11-23-41-37-29-14-5-7-16-33(29)44-35-25-28(39)20-21-30(35)37/h6,8,12-13,15,17-18,20-21,25,43H,3-5,7,9-11,14,16,19,22-24H2,1-2H3,(H,40,45)(H,41,44)(H,42,46).
What are the key properties of N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide?
N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide has a molecular weight of 640.27 g/mol, XLogP of 8.43, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butylamino]-6-oxohexyl]-2-(2,3-dimethylanilino)benzamide is sourced from PubChem (CID 73347432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).