3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide

C23H30N4O2 — CID 110615443

IUPAC3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
SMILESCc1ccc(CCC(=O)NCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C23H30N4O2/c1-18-3-5-19(6-4-18)7-12-22(28)24-17-23(29)25-20-8-10-21(11-9-20)27-15-13-26(2)14-16-27/h3-6,8-11H,7,12-17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyAPSUDTAIVAEHKQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.43
Rot. Bonds7

About 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide

3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide (PubChem CID 110615443) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
PubChem CID110615443
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
SMILESCc1ccc(CCC(=O)NCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C23H30N4O2/c1-18-3-5-19(6-4-18)7-12-22(28)24-17-23(29)25-20-8-10-21(11-9-20)27-15-13-26(2)14-16-27/h3-6,8-11H,7,12-17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyAPSUDTAIVAEHKQ-UHFFFAOYSA-N
XLogP2.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110615118
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]pentanamide
CID 110601093
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N,3-bis(4-methylphenyl)propanamide
CID 19220434
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810
3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 100590839
3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 55359512
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]butanamide
CID 113000164
N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108948472
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]benzamide
CID 110601103

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide?
The IUPAC name of 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide (CID 110615443) is 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide is Cc1ccc(CCC(=O)NCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide?
The InChIKey is APSUDTAIVAEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-18-3-5-19(6-4-18)7-12-22(28)24-17-23(29)25-20-8-10-21(11-9-20)27-15-13-26(2)14-16-27/h3-6,8-11H,7,12-17H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide?
3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide has a molecular weight of 394.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide is sourced from PubChem (CID 110615443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).