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

C15H23ClN3O+ — CID 6957202

IUPACN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2CC[NH+](CC)CC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O/c1-3-15(20)17-12-5-6-14(13(16)11-12)19-9-7-18(4-2)8-10-19/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,20)/p+1
InChIKeyCQLBSBDWEVDLRE-UHFFFAOYSA-O
MW296.82 g/mol
LogP1.41
Rot. Bonds4

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

N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide (PubChem CID 6957202) has the molecular formula C15H23ClN3O+ and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
PubChem CID6957202
Molecular FormulaC15H23ClN3O+
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2CC[NH+](CC)CC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O/c1-3-15(20)17-12-5-6-14(13(16)11-12)19-9-7-18(4-2)8-10-19/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,20)/p+1
InChIKeyCQLBSBDWEVDLRE-UHFFFAOYSA-O
XLogP1.41
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide
CID 7678438
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-chlorophenyl)acetamide
CID 6985418
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 6957201
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
CID 7553469
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 2067744
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 4301255
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]butanamide
CID 17102767
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide (CID 6957202) is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide is CCC(=O)Nc1ccc(N2CC[NH+](CC)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide?
The InChIKey is CQLBSBDWEVDLRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22ClN3O/c1-3-15(20)17-12-5-6-14(13(16)11-12)19-9-7-18(4-2)8-10-19/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,20)/p+1.
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide?
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide has a molecular weight of 296.82 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide is sourced from PubChem (CID 6957202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).