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

C21H30ClN5O — CID 10916465

IUPACN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H30ClN5O/c1-17(28)23-7-2-10-26-12-14-27(15-13-26)11-3-8-24-20-6-9-25-21-16-18(22)4-5-19(20)21/h4-6,9,16H,2-3,7-8,10-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyJCKSZKYQNYTZKL-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.83
Rot. Bonds9

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

N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide (PubChem CID 10916465) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide
PubChem CID10916465
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC NameN-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H30ClN5O/c1-17(28)23-7-2-10-26-12-14-27(15-13-26)11-3-8-24-20-6-9-25-21-16-18(22)4-5-19(20)21/h4-6,9,16H,2-3,7-8,10-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyJCKSZKYQNYTZKL-UHFFFAOYSA-N
XLogP2.83
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide (CID 10916465) is N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide is CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide?
The InChIKey is JCKSZKYQNYTZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-17(28)23-7-2-10-26-12-14-27(15-13-26)11-3-8-24-20-6-9-25-21-16-18(22)4-5-19(20)21/h4-6,9,16H,2-3,7-8,10-15H2,1H3,(H,23,28)(H,24,25).
What are the key properties of N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide?
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide has a molecular weight of 403.96 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 10916465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).