N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide

C22H21ClN6O — CID 171355103

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide
SMILESO=C(Cn1cc(-c2ccccc2)nn1)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H21ClN6O/c23-17-7-8-18-19(9-12-25-20(18)13-17)24-10-4-11-26-22(30)15-29-14-21(27-28-29)16-5-2-1-3-6-16/h1-3,5-9,12-14H,4,10-11,15H2,(H,24,25)(H,26,30)
InChIKeyOCDFHRWTWIOBSW-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.77
Rot. Bonds8

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide (PubChem CID 171355103) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide
PubChem CID171355103
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide
SMILESO=C(Cn1cc(-c2ccccc2)nn1)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H21ClN6O/c23-17-7-8-18-19(9-12-25-20(18)13-17)24-10-4-11-26-22(30)15-29-14-21(27-28-29)16-5-2-1-3-6-16/h1-3,5-9,12-14H,4,10-11,15H2,(H,24,25)(H,26,30)
InChIKeyOCDFHRWTWIOBSW-UHFFFAOYSA-N
XLogP3.77
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide (CID 171355103) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide is O=C(Cn1cc(-c2ccccc2)nn1)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide?
The InChIKey is OCDFHRWTWIOBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c23-17-7-8-18-19(9-12-25-20(18)13-17)24-10-4-11-26-22(30)15-29-14-21(27-28-29)16-5-2-1-3-6-16/h1-3,5-9,12-14H,4,10-11,15H2,(H,24,25)(H,26,30).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide has a molecular weight of 420.90 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(4-phenyltriazol-1-yl)acetamide is sourced from PubChem (CID 171355103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).