N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide

C13H16N2O2 — CID 94346399

IUPACN-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)CC#N)ccc1C
InChIInChI=1S/C13H16N2O2/c1-9-4-5-11(8-12(9)17-3)13(16)15-10(2)6-7-14/h4-5,8,10H,6H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyNLBMWKHINMDNHD-JTQLQIEISA-N
MW232.28 g/mol
LogP2.04
Rot. Bonds4

About N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide

N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide (PubChem CID 94346399) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide
PubChem CID94346399
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)CC#N)ccc1C
InChIInChI=1S/C13H16N2O2/c1-9-4-5-11(8-12(9)17-3)13(16)15-10(2)6-7-14/h4-5,8,10H,6H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyNLBMWKHINMDNHD-JTQLQIEISA-N
XLogP2.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide
CID 120507834
N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
CID 62090267
N-(1-cyanopropan-2-yl)-3,4-diethoxybenzamide
CID 47087147
N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide
CID 103956790
4-bromo-N-(1-cyanopropan-2-yl)-3-hydroxybenzamide
CID 103872840
3-methoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 26009148
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methoxy-4-methylbenzamide
CID 60573440
N-[(2S)-butan-2-yl]-4-methoxy-3-methylbenzamide
CID 40922017
N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617
4-methoxy-N-(1-methoxypropan-2-yl)-3-methylbenzamide
CID 18892567
N-(1-cyanopropan-2-yl)-4-hydroxy-2-methylbenzamide
CID 103865375
N-(1-cyanopropan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103764863

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide (CID 94346399) is N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide is COc1cc(C(=O)N[C@@H](C)CC#N)ccc1C.
What is the InChIKey of N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide?
The InChIKey is NLBMWKHINMDNHD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-4-5-11(8-12(9)17-3)13(16)15-10(2)6-7-14/h4-5,8,10H,6H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide?
N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide has a molecular weight of 232.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 94346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).