(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide

C12H16N4O2 — CID 124751778

IUPAC(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C12H16N4O2/c1-8(12(17)13-2)16(3)7-9-4-5-10-11(6-9)15-18-14-10/h4-6,8H,7H2,1-3H3,(H,13,17)/t8-/m1/s1
InChIKeyHQXXLKORRPHZRG-MRVPVSSYSA-N
MW248.29 g/mol
LogP0.79
Rot. Bonds4

About (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide

(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide (PubChem CID 124751778) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide
PubChem CID124751778
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C12H16N4O2/c1-8(12(17)13-2)16(3)7-9-4-5-10-11(6-9)15-18-14-10/h4-6,8H,7H2,1-3H3,(H,13,17)/t8-/m1/s1
InChIKeyHQXXLKORRPHZRG-MRVPVSSYSA-N
XLogP0.79
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 95125483
2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 50960177
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594903
(2S)-N-methyl-2-[methyl(thiophen-3-ylmethyl)amino]propanamide
CID 8925628
(1S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-pyridin-2-ylethanamine
CID 95144676
1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea
CID 125443170
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
(2R)-N-(methylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024362
(2S)-2-[(4-ethylphenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8907646
2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 135108522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide (CID 124751778) is (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(C)Cc1ccc2nonc2c1.
What is the InChIKey of (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide?
The InChIKey is HQXXLKORRPHZRG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(12(17)13-2)16(3)7-9-4-5-10-11(6-9)15-18-14-10/h4-6,8H,7H2,1-3H3,(H,13,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide?
(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide has a molecular weight of 248.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide is sourced from PubChem (CID 124751778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).