N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide

C23H18ClN3O2 — CID 11112218

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide
SMILESO=C(Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccccc1
InChIInChI=1S/C23H18ClN3O2/c24-17-6-7-20-21(8-9-25-22(20)12-17)26-18-10-15(14-28)11-19(13-18)27-23(29)16-4-2-1-3-5-16/h1-13,28H,14H2,(H,25,26)(H,27,29)
InChIKeyJHEYWLCKSYIYEE-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.38
Rot. Bonds5

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide (PubChem CID 11112218) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide
PubChem CID11112218
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide
SMILESO=C(Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccccc1
InChIInChI=1S/C23H18ClN3O2/c24-17-6-7-20-21(8-9-25-22(20)12-17)26-18-10-15(14-28)11-19(13-18)27-23(29)16-4-2-1-3-5-16/h1-13,28H,14H2,(H,25,26)(H,27,29)
InChIKeyJHEYWLCKSYIYEE-UHFFFAOYSA-N
XLogP5.38
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide (CID 11112218) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide is O=C(Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccccc1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide?
The InChIKey is JHEYWLCKSYIYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c24-17-6-7-20-21(8-9-25-22(20)12-17)26-18-10-15(14-28)11-19(13-18)27-23(29)16-4-2-1-3-5-16/h1-13,28H,14H2,(H,25,26)(H,27,29).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide has a molecular weight of 403.87 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]benzamide is sourced from PubChem (CID 11112218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).