N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide

C12H25N3O — CID 104976887

IUPACN-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NC(C)(C)C)N1CCN[C@@H](C)C1
InChIInChI=1S/C12H25N3O/c1-9-8-15(7-6-13-9)10(2)11(16)14-12(3,4)5/h9-10,13H,6-8H2,1-5H3,(H,14,16)/t9-,10?/m0/s1
InChIKeyNUQDGQQTRKEXDB-RGURZIINSA-N
MW227.35 g/mol
LogP0.58
Rot. Bonds2

About N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide

N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide (PubChem CID 104976887) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide
PubChem CID104976887
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC NameN-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NC(C)(C)C)N1CCN[C@@H](C)C1
InChIInChI=1S/C12H25N3O/c1-9-8-15(7-6-13-9)10(2)11(16)14-12(3,4)5/h9-10,13H,6-8H2,1-5H3,(H,14,16)/t9-,10?/m0/s1
InChIKeyNUQDGQQTRKEXDB-RGURZIINSA-N
XLogP0.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-(3-methylpiperazin-1-yl)propanamide;hydrochloride
CID 119924485
N-cyclopentyl-2-(3-methylpiperazin-1-yl)propanamide
CID 65447521
2-(3-methylpiperazin-1-yl)-N-(2-methylpropyl)propanamide;hydrochloride
CID 119924545
2-[(3S)-3-methylpiperazin-1-yl]propanamide
CID 104976739
2-[3-(1-aminoethyl)piperidin-1-yl]-N-tert-butylpropanamide
CID 55258736
2-(3,5-dimethylpiperazin-1-yl)-N-(2-methylbutan-2-yl)propanamide
CID 63874811
N-tert-butyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 51244020
N-tert-butyl-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propanamide
CID 63241398
N-tert-butyl-2-[3-ethyl-4-(methylamino)piperidin-1-yl]propanamide
CID 114507937
methyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 60676690
methyl 3-[(3R)-3-methylpiperazin-1-yl]butanoate
CID 104975207
N-tert-butyl-2-[3-[(cyclopropylamino)methyl]piperidin-1-yl]propanamide
CID 63847259

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide?
The IUPAC name of N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide (CID 104976887) is N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide is CC(C(=O)NC(C)(C)C)N1CCN[C@@H](C)C1.
What is the InChIKey of N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide?
The InChIKey is NUQDGQQTRKEXDB-RGURZIINSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9-8-15(7-6-13-9)10(2)11(16)14-12(3,4)5/h9-10,13H,6-8H2,1-5H3,(H,14,16)/t9-,10?/m0/s1.
What are the key properties of N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide?
N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide has a molecular weight of 227.35 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3S)-3-methylpiperazin-1-yl]propanamide is sourced from PubChem (CID 104976887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).