2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide

C14H20N4O2 — CID 118779764

IUPAC2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide
SMILESCc1c(NC(=O)NC[C@@H]2CCCN2)cccc1C(N)=O
InChIInChI=1S/C14H20N4O2/c1-9-11(13(15)19)5-2-6-12(9)18-14(20)17-8-10-4-3-7-16-10/h2,5-6,10,16H,3-4,7-8H2,1H3,(H2,15,19)(H2,17,18,20)/t10-/m0/s1
InChIKeyVSGMSGYSHFKSLW-JTQLQIEISA-N
MW276.34 g/mol
LogP0.97
Rot. Bonds4

About 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide

2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide (PubChem CID 118779764) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide
PubChem CID118779764
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide
SMILESCc1c(NC(=O)NC[C@@H]2CCCN2)cccc1C(N)=O
InChIInChI=1S/C14H20N4O2/c1-9-11(13(15)19)5-2-6-12(9)18-14(20)17-8-10-4-3-7-16-10/h2,5-6,10,16H,3-4,7-8H2,1H3,(H2,15,19)(H2,17,18,20)/t10-/m0/s1
InChIKeyVSGMSGYSHFKSLW-JTQLQIEISA-N
XLogP0.97
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 62539868
2-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 69169822
1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117235796
2-(3-piperidin-2-ylpropanoylamino)benzamide
CID 62210500
3-chloro-2-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 107098061
N-(2-methyl-3-sulfamoylphenyl)-2-pyrrolidin-2-ylacetamide
CID 61365433
3-[(2-acetamido-2-cyclopentylacetyl)amino]-2-methylbenzamide
CID 86982911
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
2-bromo-6-(pyrrolidin-2-ylmethylamino)benzamide
CID 114884757
2-[(4-methylphenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 75294143
3-chloro-2-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 107098372
2-(2-methylphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119260437

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide?
The IUPAC name of 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide (CID 118779764) is 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide.
What is the SMILES notation for 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide?
The canonical SMILES for 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide is Cc1c(NC(=O)NC[C@@H]2CCCN2)cccc1C(N)=O.
What is the InChIKey of 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide?
The InChIKey is VSGMSGYSHFKSLW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9-11(13(15)19)5-2-6-12(9)18-14(20)17-8-10-4-3-7-16-10/h2,5-6,10,16H,3-4,7-8H2,1H3,(H2,15,19)(H2,17,18,20)/t10-/m0/s1.
What are the key properties of 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide?
2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide has a molecular weight of 276.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzamide is sourced from PubChem (CID 118779764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).