(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide

C17H24N4O2 — CID 8767213

IUPAC(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N4O2/c1-12(21(5)11-15(22)20-17(2,3)4)16(23)19-14-8-6-7-13(9-14)10-18/h6-9,12H,11H2,1-5H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyLSKQRNISEYYSHP-LBPRGKRZSA-N
MW316.41 g/mol
LogP1.73
Rot. Bonds5

About (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide

(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide (PubChem CID 8767213) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide
PubChem CID8767213
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N4O2/c1-12(21(5)11-15(22)20-17(2,3)4)16(23)19-14-8-6-7-13(9-14)10-18/h6-9,12H,11H2,1-5H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyLSKQRNISEYYSHP-LBPRGKRZSA-N
XLogP1.73
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 17425595
N-(3-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271245
2-[butyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 42911942
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyanophenyl)acetamide
CID 8796170
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
CID 8767426
N-(4-cyanophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]propanamide
CID 144587041
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
4-[[(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanoyl]amino]benzamide
CID 8767331
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
CID 8767208
(2R)-N-(3-cyanophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 9102045
(2S)-N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27205425
N-(3-cyanophenyl)-2-[methyl-[(1S)-1-phenylethyl]amino]acetamide
CID 41047179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide (CID 8767213) is (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide?
The InChIKey is LSKQRNISEYYSHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(21(5)11-15(22)20-17(2,3)4)16(23)19-14-8-6-7-13(9-14)10-18/h6-9,12H,11H2,1-5H3,(H,19,23)(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide?
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide has a molecular weight of 316.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 8767213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).