3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride

C13H28ClN3O2 — CID 119504149

IUPAC3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride
SMILESCNCCNC(=O)C(NC(=O)CC(C)C)C(C)C.Cl
InChIInChI=1S/C13H27N3O2.ClH/c1-9(2)8-11(17)16-12(10(3)4)13(18)15-7-6-14-5;/h9-10,12,14H,6-8H2,1-5H3,(H,15,18)(H,16,17);1H
InChIKeyLDVRGANYYBTCOE-UHFFFAOYSA-N
MW293.84 g/mol
LogP0.93
Rot. Bonds8

About 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride

3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride (PubChem CID 119504149) has the molecular formula C13H28ClN3O2 and a molecular weight of 293.84 g/mol. Its IUPAC name is 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride
PubChem CID119504149
Molecular FormulaC13H28ClN3O2
Molecular Weight293.84 g/mol
Exact Mass293.19
IUPAC Name3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride
SMILESCNCCNC(=O)C(NC(=O)CC(C)C)C(C)C.Cl
InChIInChI=1S/C13H27N3O2.ClH/c1-9(2)8-11(17)16-12(10(3)4)13(18)15-7-6-14-5;/h9-10,12,14H,6-8H2,1-5H3,(H,15,18)(H,16,17);1H
InChIKeyLDVRGANYYBTCOE-UHFFFAOYSA-N
XLogP0.93
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen
CID 169106352
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 120509012
3-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide;hydrochloride
CID 119500815
sodium;N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethene;propane
CID 171621434
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55868555
4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 55826358
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
CID 119255010
(2R)-2-(carbamoylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 35138595
(2S)-N-[(2S)-1-[(3-hydroxy-6-methyl-1-oxoheptan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 173329160

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride?
The IUPAC name of 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride (CID 119504149) is 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride.
What is the SMILES notation for 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride?
The canonical SMILES for 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride is CNCCNC(=O)C(NC(=O)CC(C)C)C(C)C.Cl.
What is the InChIKey of 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride?
The InChIKey is LDVRGANYYBTCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.ClH/c1-9(2)8-11(17)16-12(10(3)4)13(18)15-7-6-14-5;/h9-10,12,14H,6-8H2,1-5H3,(H,15,18)(H,16,17);1H.
What are the key properties of 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride?
3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride has a molecular weight of 293.84 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride is sourced from PubChem (CID 119504149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).