N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide

C41H42ClN3O2 — CID 54279289

IUPACN-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3Cl)c(-c3ccccc3)c1C2NC(=O)c1ccccc1C
InChIInChI=1S/C41H42ClN3O2/c1-4-6-25-45(26-7-5-2)30-21-22-32-37(27-30)47-36-24-23-35(43-34-20-14-13-19-33(34)42)38(29-16-9-8-10-17-29)39(36)40(32)44-41(46)31-18-12-11-15-28(31)3/h8-24,27,40,43H,4-7,25-26H2,1-3H3,(H,44,46)
InChIKeyRPQWOWPRCXDWSH-UHFFFAOYSA-N
MW644.26 g/mol
LogP11.09
Rot. Bonds12

About N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide

N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide (PubChem CID 54279289) has the molecular formula C41H42ClN3O2 and a molecular weight of 644.26 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide
PubChem CID54279289
Molecular FormulaC41H42ClN3O2
Molecular Weight644.26 g/mol
Exact Mass643.30
IUPAC NameN-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3Cl)c(-c3ccccc3)c1C2NC(=O)c1ccccc1C
InChIInChI=1S/C41H42ClN3O2/c1-4-6-25-45(26-7-5-2)30-21-22-32-37(27-30)47-36-24-23-35(43-34-20-14-13-19-33(34)42)38(29-16-9-8-10-17-29)39(36)40(32)44-41(46)31-18-12-11-15-28(31)3/h8-24,27,40,43H,4-7,25-26H2,1-3H3,(H,44,46)
InChIKeyRPQWOWPRCXDWSH-UHFFFAOYSA-N
XLogP11.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.26
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide?
The IUPAC name of N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide (CID 54279289) is N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide is CCCCN(CCCC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3Cl)c(-c3ccccc3)c1C2NC(=O)c1ccccc1C.
What is the InChIKey of N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide?
The InChIKey is RPQWOWPRCXDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN3O2/c1-4-6-25-45(26-7-5-2)30-21-22-32-37(27-30)47-36-24-23-35(43-34-20-14-13-19-33(34)42)38(29-16-9-8-10-17-29)39(36)40(32)44-41(46)31-18-12-11-15-28(31)3/h8-24,27,40,43H,4-7,25-26H2,1-3H3,(H,44,46).
What are the key properties of N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide?
N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide has a molecular weight of 644.26 g/mol, XLogP of 11.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide is sourced from PubChem (CID 54279289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).