2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide

C13H19N3O2 — CID 140538451

IUPAC2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide
SMILESCC[C@@H](C)Nc1c(C(N)=O)ccc(C(N)=O)c1C
InChIInChI=1S/C13H19N3O2/c1-4-7(2)16-11-8(3)9(12(14)17)5-6-10(11)13(15)18/h5-7,16H,4H2,1-3H3,(H2,14,17)(H2,15,18)/t7-/m1/s1
InChIKeyMVYNYNNKZRGHOB-SSDOTTSWSA-N
MW249.31 g/mol
LogP1.40
Rot. Bonds5

About 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide

2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide (PubChem CID 140538451) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide
PubChem CID140538451
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide
SMILESCC[C@@H](C)Nc1c(C(N)=O)ccc(C(N)=O)c1C
InChIInChI=1S/C13H19N3O2/c1-4-7(2)16-11-8(3)9(12(14)17)5-6-10(11)13(15)18/h5-7,16H,4H2,1-3H3,(H2,14,17)(H2,15,18)/t7-/m1/s1
InChIKeyMVYNYNNKZRGHOB-SSDOTTSWSA-N
XLogP1.40
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-butan-2-yl]amino]benzene-1,4-dicarboxamide
CID 140538473
4-(butan-2-ylamino)-2-chlorobenzamide
CID 43736488
5-amino-2-(butan-2-ylamino)benzamide
CID 61311336
3-amino-2-(pentan-2-ylamino)benzamide
CID 112577695
2,3-dimethyl-4-propan-2-ylbenzamide
CID 154461721
2-methyl-3-(propan-2-ylamino)benzamide
CID 43694179
6-[[(2S)-butan-2-yl]amino]pyridine-2-carboxamide
CID 123938192
4-[[2-(butan-2-ylamino)acetyl]amino]-2-chlorobenzamide
CID 54925002
2-methyl-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 43694021
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
5-amino-6-(butan-2-ylamino)pyridine-2-carboxamide
CID 114404937

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide (CID 140538451) is 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide is CC[C@@H](C)Nc1c(C(N)=O)ccc(C(N)=O)c1C.
What is the InChIKey of 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide?
The InChIKey is MVYNYNNKZRGHOB-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-7(2)16-11-8(3)9(12(14)17)5-6-10(11)13(15)18/h5-7,16H,4H2,1-3H3,(H2,14,17)(H2,15,18)/t7-/m1/s1.
What are the key properties of 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide?
2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide has a molecular weight of 249.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 140538451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).