2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C18H30N4O — CID 109005861

IUPAC2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCC(C)CCNCC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C18H30N4O/c1-15(2)8-9-19-14-18(23)20-16-4-6-17(7-5-16)22-12-10-21(3)11-13-22/h4-7,15,19H,8-14H2,1-3H3,(H,20,23)
InChIKeyIIVQYWGZTRUNFJ-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.01
Rot. Bonds7

About 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 109005861) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID109005861
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCC(C)CCNCC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C18H30N4O/c1-15(2)8-9-19-14-18(23)20-16-4-6-17(7-5-16)22-12-10-21(3)11-13-22/h4-7,15,19H,8-14H2,1-3H3,(H,20,23)
InChIKeyIIVQYWGZTRUNFJ-UHFFFAOYSA-N
XLogP2.01
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012880
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylanilino)acetamide
CID 109007895
N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108951836
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylsulfamoylamino)acetamide
CID 110606284
3-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 109032069
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148588
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-4-ylmethylamino)acetamide
CID 108999704
2-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51176688
N-[4-(4-methylpiperazin-1-yl)phenyl]-N',N'-bis(2-methylpropyl)oxamide
CID 108527599
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 109005861) is 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is CC(C)CCNCC(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is IIVQYWGZTRUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-15(2)8-9-19-14-18(23)20-16-4-6-17(7-5-16)22-12-10-21(3)11-13-22/h4-7,15,19H,8-14H2,1-3H3,(H,20,23).
What are the key properties of 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 318.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 109005861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).