N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide

C22H28N4O2 — CID 109040894

IUPACN-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
SMILESCC(=O)c1cccc(NC(=O)CCNc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H28N4O2/c1-17(27)18-4-3-5-20(16-18)24-22(28)10-11-23-19-6-8-21(9-7-19)26-14-12-25(2)13-15-26/h3-9,16,23H,10-15H2,1-2H3,(H,24,28)
InChIKeyRETCTLVYDNTBOP-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.08
Rot. Bonds7

About N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide

N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide (PubChem CID 109040894) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
PubChem CID109040894
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
SMILESCC(=O)c1cccc(NC(=O)CCNc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H28N4O2/c1-17(27)18-4-3-5-20(16-18)24-22(28)10-11-23-19-6-8-21(9-7-19)26-14-12-25(2)13-15-26/h3-9,16,23H,10-15H2,1-2H3,(H,24,28)
InChIKeyRETCTLVYDNTBOP-UHFFFAOYSA-N
XLogP3.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
CID 109041389
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
3-(3-methoxyanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109039569
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
N-(2-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109037833
N-tert-butyl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109031383
N-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109035128
3-(3-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027274
3-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpropanamide
CID 109011692
3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041927
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
The IUPAC name of N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide (CID 109040894) is N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide is CC(=O)c1cccc(NC(=O)CCNc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
The InChIKey is RETCTLVYDNTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-17(27)18-4-3-5-20(16-18)24-22(28)10-11-23-19-6-8-21(9-7-19)26-14-12-25(2)13-15-26/h3-9,16,23H,10-15H2,1-2H3,(H,24,28).
What are the key properties of N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide has a molecular weight of 380.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide is sourced from PubChem (CID 109040894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).