N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C18H28N4O2 — CID 155024601

IUPACN-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(N)cc1
InChIInChI=1S/C18H28N4O2/c1-4-16(23)20-17(13(2)14-5-7-15(19)8-6-14)18(24)22-11-9-21(3)10-12-22/h5-8,13,17H,4,9-12,19H2,1-3H3,(H,20,23)
InChIKeyXKHYYMLECPVIQX-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.04
Rot. Bonds5

About N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 155024601) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID155024601
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(N)cc1
InChIInChI=1S/C18H28N4O2/c1-4-16(23)20-17(13(2)14-5-7-15(19)8-6-14)18(24)22-11-9-21(3)10-12-22/h5-8,13,17H,4,9-12,19H2,1-3H3,(H,20,23)
InChIKeyXKHYYMLECPVIQX-UHFFFAOYSA-N
XLogP1.04
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 167365981
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide
CID 154618122
[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
CID 154618451
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110286989
N-[(2R,3S)-3-[4-[[2-[(1S)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155035326
2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677630
N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154618324
N-[1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155056024
4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide
CID 161472167
3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 104502086
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024967

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 155024601) is N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(N)cc1.
What is the InChIKey of N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is XKHYYMLECPVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-16(23)20-17(13(2)14-5-7-15(19)8-6-14)18(24)22-11-9-21(3)10-12-22/h5-8,13,17H,4,9-12,19H2,1-3H3,(H,20,23).
What are the key properties of N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 332.45 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155024601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).