tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate

C18H36N4O3 — CID 86921647

IUPACtert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C18H36N4O3/c1-14(2)15(20-17(24)25-18(3,4)5)16(23)19-8-7-9-22-12-10-21(6)11-13-22/h14-15H,7-13H2,1-6H3,(H,19,23)(H,20,24)
InChIKeyZAXFGDLILDWHJG-UHFFFAOYSA-N
MW356.51 g/mol
LogP1.29
Rot. Bonds7

About tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 86921647) has the molecular formula C18H36N4O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate
PubChem CID86921647
Molecular FormulaC18H36N4O3
Molecular Weight356.51 g/mol
Exact Mass356.28
IUPAC Nametert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C18H36N4O3/c1-14(2)15(20-17(24)25-18(3,4)5)16(23)19-8-7-9-22-12-10-21(6)11-13-22/h14-15H,7-13H2,1-6H3,(H,19,23)(H,20,24)
InChIKeyZAXFGDLILDWHJG-UHFFFAOYSA-N
XLogP1.29
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate
CID 103387457
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 61251741
tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142240393
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604362
tert-butyl N-[3-methyl-1-(2-methylbutylamino)-1-oxobutan-2-yl]carbamate
CID 14850274
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
2,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 60707604
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate (CID 86921647) is tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is ZAXFGDLILDWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3/c1-14(2)15(20-17(24)25-18(3,4)5)16(23)19-8-7-9-22-12-10-21(6)11-13-22/h14-15H,7-13H2,1-6H3,(H,19,23)(H,20,24).
What are the key properties of tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 356.51 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86921647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).