3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide

C20H32N4O2 — CID 113132222

IUPAC3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide
SMILESCCCCNC(=O)CCN(C(C)=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H32N4O2/c1-4-5-11-21-20(26)10-12-24(17(2)25)19-8-6-18(7-9-19)23-15-13-22(3)14-16-23/h6-9H,4-5,10-16H2,1-3H3,(H,21,26)
InChIKeyHGGMEXGOBLLOPR-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.10
Rot. Bonds8

About 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide

3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide (PubChem CID 113132222) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide.

Molecular Properties

Compound Name3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide
PubChem CID113132222
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide
SMILESCCCCNC(=O)CCN(C(C)=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H32N4O2/c1-4-5-11-21-20(26)10-12-24(17(2)25)19-8-6-18(7-9-19)23-15-13-22(3)14-16-23/h6-9H,4-5,10-16H2,1-3H3,(H,21,26)
InChIKeyHGGMEXGOBLLOPR-UHFFFAOYSA-N
XLogP2.10
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
CID 82320447
2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-[2-(dimethylamino)ethyl]acetamide
CID 113177382
N-[2-(ethylsulfonylamino)ethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 113062527
3-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113132121
N-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113062524
N-[2-(N-acetyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
CID 113062300
3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide
CID 113128654
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
3-(N-acetyl-4-piperidin-1-ylanilino)-N-benzylpropanamide
CID 113132055
N-[3-(dimethylamino)propyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109016992
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113131951
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]pentanamide
CID 110601093

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide?
The IUPAC name of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide (CID 113132222) is 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide.
What is the SMILES notation for 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide?
The canonical SMILES for 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide is CCCCNC(=O)CCN(C(C)=O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide?
The InChIKey is HGGMEXGOBLLOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-5-11-21-20(26)10-12-24(17(2)25)19-8-6-18(7-9-19)23-15-13-22(3)14-16-23/h6-9H,4-5,10-16H2,1-3H3,(H,21,26).
What are the key properties of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide?
3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide has a molecular weight of 360.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide is sourced from PubChem (CID 113132222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).