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

C27H27Cl2N3O — CID 21460314

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
InChIInChI=1S/C27H27Cl2N3O/c28-24-8-5-9-25(26(24)29)32-16-14-31(15-17-32)13-4-3-12-30-27(33)19-10-11-22-20-6-1-2-7-21(20)23(22)18-19/h1-2,5-11,18H,3-4,12-17H2,(H,30,33)
InChIKeyJUXYQVLOCMVIJF-UHFFFAOYSA-N
MW480.44 g/mol
LogP5.97
Rot. Bonds7

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

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide (PubChem CID 21460314) has the molecular formula C27H27Cl2N3O and a molecular weight of 480.44 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide
PubChem CID21460314
Molecular FormulaC27H27Cl2N3O
Molecular Weight480.44 g/mol
Exact Mass479.15
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
InChIInChI=1S/C27H27Cl2N3O/c28-24-8-5-9-25(26(24)29)32-16-14-31(15-17-32)13-4-3-12-30-27(33)19-10-11-22-20-6-1-2-7-21(20)23(22)18-19/h1-2,5-11,18H,3-4,12-17H2,(H,30,33)
InChIKeyJUXYQVLOCMVIJF-UHFFFAOYSA-N
XLogP5.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ngb 2904
CID 9891901
[4-(3-Chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
1-(2-Naphthoyl)-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 154699440
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
CID 11384664
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)-trans-but-2-enyl)-4-(6-oxo-1,6-dihydropyridin-2-yl)benzamide
CID 44427820
N-{(Z)-4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-benzamide
CID 9887463
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-benzamide
CID 10001256
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-2-naphthamide
CID 10939408
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 11016342
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 11213037
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-4-fluoro-benzamide
CID 11281627
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-4-fluorobenzamide
CID 44403213

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide (CID 21460314) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide?
The InChIKey is JUXYQVLOCMVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O/c28-24-8-5-9-25(26(24)29)32-16-14-31(15-17-32)13-4-3-12-30-27(33)19-10-11-22-20-6-1-2-7-21(20)23(22)18-19/h1-2,5-11,18H,3-4,12-17H2,(H,30,33).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide has a molecular weight of 480.44 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]biphenylene-2-carboxamide is sourced from PubChem (CID 21460314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).