N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide

C25H29ClN4O2 — CID 122183765

IUPACN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31)
InChIKeyAENWLGXTORARIE-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.23
Rot. Bonds8

About N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide

N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide (PubChem CID 122183765) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
PubChem CID122183765
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31)
InChIKeyAENWLGXTORARIE-UHFFFAOYSA-N
XLogP4.23
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide (CID 122183765) is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide is COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
The InChIKey is AENWLGXTORARIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31).
What are the key properties of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide is sourced from PubChem (CID 122183765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).