(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide

C13H28N4O — CID 119901800

IUPAC(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide
SMILESCCN1CCN(CCNC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C13H28N4O/c1-4-16-7-9-17(10-8-16)6-5-15-13(18)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyLMEVKQWRUJXMEB-LBPRGKRZSA-N
MW256.39 g/mol
LogP-0.28
Rot. Bonds6

About (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide (PubChem CID 119901800) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide
PubChem CID119901800
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide
SMILESCCN1CCN(CCNC(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C13H28N4O/c1-4-16-7-9-17(10-8-16)6-5-15-13(18)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyLMEVKQWRUJXMEB-LBPRGKRZSA-N
XLogP-0.28
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methyl-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813658
(2R)-2-amino-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 79012313
2-amino-3-methyl-N-(2-piperidin-1-ylethyl)pentanamide
CID 54967720
(2S)-2-amino-3-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]butanamide;dihydrochloride
CID 119863888
(2R)-2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 78972093
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871
2-amino-3-ethyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 67174978
(2S)-2-amino-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 79025416
bis((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);oxalic acid
CID 134229716
2-(aminomethyl)-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
CID 65229412
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
ethane;2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 178091821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide (CID 119901800) is (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide is CCN1CCN(CCNC(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide?
The InChIKey is LMEVKQWRUJXMEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H28N4O/c1-4-16-7-9-17(10-8-16)6-5-15-13(18)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide has a molecular weight of 256.39 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 119901800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).