4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide

C17H24N6O2 — CID 95128120

IUPAC4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide
SMILESCNC(=O)C[C@H](C)N(C)Cc1ccc(C(=O)Nc2cnn(C)n2)cc1
InChIInChI=1S/C17H24N6O2/c1-12(9-16(24)18-2)22(3)11-13-5-7-14(8-6-13)17(25)20-15-10-19-23(4)21-15/h5-8,10,12H,9,11H2,1-4H3,(H,18,24)(H,20,21,25)/t12-/m0/s1
InChIKeyKIBBCKDGRQDRAO-LBPRGKRZSA-N
MW344.42 g/mol
LogP1.02
Rot. Bonds7

About 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide

4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide (PubChem CID 95128120) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide.

Molecular Properties

Compound Name4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide
PubChem CID95128120
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide
SMILESCNC(=O)C[C@H](C)N(C)Cc1ccc(C(=O)Nc2cnn(C)n2)cc1
InChIInChI=1S/C17H24N6O2/c1-12(9-16(24)18-2)22(3)11-13-5-7-14(8-6-13)17(25)20-15-10-19-23(4)21-15/h5-8,10,12H,9,11H2,1-4H3,(H,18,24)(H,20,21,25)/t12-/m0/s1
InChIKeyKIBBCKDGRQDRAO-LBPRGKRZSA-N
XLogP1.02
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide?
The IUPAC name of 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide (CID 95128120) is 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide.
What is the SMILES notation for 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide?
The canonical SMILES for 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide is CNC(=O)C[C@H](C)N(C)Cc1ccc(C(=O)Nc2cnn(C)n2)cc1.
What is the InChIKey of 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide?
The InChIKey is KIBBCKDGRQDRAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12(9-16(24)18-2)22(3)11-13-5-7-14(8-6-13)17(25)20-15-10-19-23(4)21-15/h5-8,10,12H,9,11H2,1-4H3,(H,18,24)(H,20,21,25)/t12-/m0/s1.
What are the key properties of 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide?
4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide has a molecular weight of 344.42 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]methyl]-N-(2-methyltriazol-4-yl)benzamide is sourced from PubChem (CID 95128120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).