3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide

C23H31ClN3O2+ — CID 2067744

IUPAC3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)c(Cl)c2)c1
InChIInChI=1S/C23H30ClN3O2/c1-3-5-15-29-20-8-6-7-18(16-20)23(28)25-19-9-10-22(21(24)17-19)27-13-11-26(4-2)12-14-27/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,25,28)/p+1
InChIKeyIMLFGXXOMAMMFX-UHFFFAOYSA-O
MW416.97 g/mol
LogP3.50
Rot. Bonds8

About 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide

3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide (PubChem CID 2067744) has the molecular formula C23H31ClN3O2+ and a molecular weight of 416.97 g/mol. Its IUPAC name is 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
PubChem CID2067744
Molecular FormulaC23H31ClN3O2+
Molecular Weight416.97 g/mol
Exact Mass416.21
IUPAC Name3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)c(Cl)c2)c1
InChIInChI=1S/C23H30ClN3O2/c1-3-5-15-29-20-8-6-7-18(16-20)23(28)25-19-9-10-22(21(24)17-19)27-13-11-26(4-2)12-14-27/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,25,28)/p+1
InChIKeyIMLFGXXOMAMMFX-UHFFFAOYSA-O
XLogP3.50
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110239
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
N-[3-chloro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-methoxybenzamide
CID 7379395
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009
3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3334114
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 6957201
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
CID 6957202
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
3-butoxy-N-(2,5-dichlorophenyl)benzamide
CID 4956542
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
The IUPAC name of 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide (CID 2067744) is 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
The canonical SMILES for 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide is CCCCOc1cccc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)c(Cl)c2)c1.
What is the InChIKey of 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
The InChIKey is IMLFGXXOMAMMFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30ClN3O2/c1-3-5-15-29-20-8-6-7-18(16-20)23(28)25-19-9-10-22(21(24)17-19)27-13-11-26(4-2)12-14-27/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,25,28)/p+1.
What are the key properties of 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide?
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide has a molecular weight of 416.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide is sourced from PubChem (CID 2067744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).