N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide

C24H26Cl2N4O — CID 10994141

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIInChI=1S/C24H26Cl2N4O/c25-20-7-5-9-22(23(20)26)30-16-14-29(15-17-30)13-4-3-11-28-24(31)19-10-12-27-21-8-2-1-6-18(19)21/h1-2,5-10,12H,3-4,11,13-17H2,(H,28,31)
InChIKeyQCJZXZBQQQGNOA-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.87
Rot. Bonds7

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

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide (PubChem CID 10994141) has the molecular formula C24H26Cl2N4O and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide
PubChem CID10994141
Molecular FormulaC24H26Cl2N4O
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIInChI=1S/C24H26Cl2N4O/c25-20-7-5-9-22(23(20)26)30-16-14-29(15-17-30)13-4-3-11-28-24(31)19-10-12-27-21-8-2-1-6-18(19)21/h1-2,5-10,12H,3-4,11,13-17H2,(H,28,31)
InChIKeyQCJZXZBQQQGNOA-UHFFFAOYSA-N
XLogP4.87
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide (CID 10994141) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide?
The InChIKey is QCJZXZBQQQGNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O/c25-20-7-5-9-22(23(20)26)30-16-14-29(15-17-30)13-4-3-11-28-24(31)19-10-12-27-21-8-2-1-6-18(19)21/h1-2,5-10,12H,3-4,11,13-17H2,(H,28,31).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinoline-4-carboxamide is sourced from PubChem (CID 10994141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).