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

C17H27ClN3O+ — CID 7678438

IUPACN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)CC(C)C)cc2Cl)CC1
InChIInChI=1S/C17H26ClN3O/c1-4-20-7-9-21(10-8-20)16-6-5-14(12-15(16)18)19-17(22)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,19,22)/p+1
InChIKeyKSMLUAGQYZZZAS-UHFFFAOYSA-O
MW324.88 g/mol
LogP2.05
Rot. Bonds5

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

N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide (PubChem CID 7678438) has the molecular formula C17H27ClN3O+ and a molecular weight of 324.88 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide
PubChem CID7678438
Molecular FormulaC17H27ClN3O+
Molecular Weight324.88 g/mol
Exact Mass324.18
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)CC(C)C)cc2Cl)CC1
InChIInChI=1S/C17H26ClN3O/c1-4-20-7-9-21(10-8-20)16-6-5-14(12-15(16)18)19-17(22)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,19,22)/p+1
InChIKeyKSMLUAGQYZZZAS-UHFFFAOYSA-O
XLogP2.05
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
CID 6957202
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-chlorophenyl)acetamide
CID 6985418
N-(3-chloro-4-morpholin-4-ylphenyl)-3-methylbutanamide
CID 960696
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
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 2067744
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 3794822
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide (CID 7678438) is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide is CC[NH+]1CCN(c2ccc(NC(=O)CC(C)C)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is KSMLUAGQYZZZAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26ClN3O/c1-4-20-7-9-21(10-8-20)16-6-5-14(12-15(16)18)19-17(22)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,19,22)/p+1.
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide?
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 324.88 g/mol, XLogP of 2.05, 5 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]-3-methylbutanamide is sourced from PubChem (CID 7678438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).