N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide

C13H27N3O — CID 134421183

IUPACN-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide
SMILESCC/N=C(\N)[C@H](C(C)C)N(C)C(=O)CC(C)C
InChIInChI=1S/C13H27N3O/c1-7-15-13(14)12(10(4)5)16(6)11(17)8-9(2)3/h9-10,12H,7-8H2,1-6H3,(H2,14,15)/t12-/m0/s1
InChIKeyIESPEBOLJQJNRN-LBPRGKRZSA-N
MW241.38 g/mol
LogP1.89
Rot. Bonds6

About N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide

N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide (PubChem CID 134421183) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide
PubChem CID134421183
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC NameN-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide
SMILESCC/N=C(\N)[C@H](C(C)C)N(C)C(=O)CC(C)C
InChIInChI=1S/C13H27N3O/c1-7-15-13(14)12(10(4)5)16(6)11(17)8-9(2)3/h9-10,12H,7-8H2,1-6H3,(H2,14,15)/t12-/m0/s1
InChIKeyIESPEBOLJQJNRN-LBPRGKRZSA-N
XLogP1.89
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(1-butanoylazetidin-3-yl)ethanimidamide
CID 53816710
6-Amino-4-methyl-2-(2-methylpropyl)-2,5-dihydropyrazin-3-one
CID 54225973
N'-(1-butanoylpyrrolidin-3-yl)ethanimidamide
CID 54570963
6-Amino-4-methyl-2-(2-methylpropyl)-2,5-dihydropyrazin-3-one;hydrochloride
CID 70346832
N-[3-[(1-amino-3-methylbutylidene)amino]propyl]-2-methylbutanamide
CID 122598424
2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one
CID 123408663
2-[[(2S)-1-amino-2-(dimethylamino)-3-methylbutylidene]amino]-N,N-dimethylacetamide
CID 126663191
N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-N,3-dimethylbutanamide
CID 134421184
N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide
CID 134570827
1-(3-Amino-2,5,6,7-tetrahydro-1,4-diazepin-1-yl)-3,3-dimethylbutan-1-one
CID 141844235
N-[1-amino-2-(dimethylamino)pentylidene]butanamide
CID 144593434
ethane;(2S)-N'-methyl-1-(3-methylbutanoyl)pyrrolidine-2-carboximidamide
CID 144634422

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide?
The IUPAC name of N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide (CID 134421183) is N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide is CC/N=C(\N)[C@H](C(C)C)N(C)C(=O)CC(C)C.
What is the InChIKey of N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide?
The InChIKey is IESPEBOLJQJNRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27N3O/c1-7-15-13(14)12(10(4)5)16(6)11(17)8-9(2)3/h9-10,12H,7-8H2,1-6H3,(H2,14,15)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide?
N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide has a molecular weight of 241.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-ethylimino-3-methylbutan-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 134421183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).