5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

C28H33Cl2N5O2 — CID 45485438

IUPAC5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCN(CCCN1CCN(c2ncc(C(=O)NCCOc3ccccc3)cc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H33Cl2N5O2/c1-33(24-10-8-23(29)9-11-24)13-5-14-34-15-17-35(18-16-34)27-26(30)20-22(21-32-27)28(36)31-12-19-37-25-6-3-2-4-7-25/h2-4,6-11,20-21H,5,12-19H2,1H3,(H,31,36)
InChIKeyBSMNBHPERYKHAU-UHFFFAOYSA-N
MW542.51 g/mol
LogP4.85
Rot. Bonds11

About 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 45485438) has the molecular formula C28H33Cl2N5O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID45485438
Molecular FormulaC28H33Cl2N5O2
Molecular Weight542.51 g/mol
Exact Mass541.20
IUPAC Name5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCN(CCCN1CCN(c2ncc(C(=O)NCCOc3ccccc3)cc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H33Cl2N5O2/c1-33(24-10-8-23(29)9-11-24)13-5-14-34-15-17-35(18-16-34)27-26(30)20-22(21-32-27)28(36)31-12-19-37-25-6-3-2-4-7-25/h2-4,6-11,20-21H,5,12-19H2,1H3,(H,31,36)
InChIKeyBSMNBHPERYKHAU-UHFFFAOYSA-N
XLogP4.85
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
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 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 45485438) is 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is CN(CCCN1CCN(c2ncc(C(=O)NCCOc3ccccc3)cc2Cl)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is BSMNBHPERYKHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O2/c1-33(24-10-8-23(29)9-11-24)13-5-14-34-15-17-35(18-16-34)27-26(30)20-22(21-32-27)28(36)31-12-19-37-25-6-3-2-4-7-25/h2-4,6-11,20-21H,5,12-19H2,1H3,(H,31,36).
What are the key properties of 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45485438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).