3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide

C19H29N3O3 — CID 100685901

IUPAC3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCNC(=O)NCC2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C19H29N3O3/c1-13-9-16(10-14(2)25-13)12-22-19(24)21-8-7-15-5-4-6-17(11-15)18(23)20-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,20,23)(H2,21,22,24)/t13-,14-/m1/s1
InChIKeyKWLCLJXLLYIGQB-ZIAGYGMSSA-N
MW347.46 g/mol
LogP2.09
Rot. Bonds6

About 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide

3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide (PubChem CID 100685901) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide
PubChem CID100685901
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCNC(=O)NCC2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C19H29N3O3/c1-13-9-16(10-14(2)25-13)12-22-19(24)21-8-7-15-5-4-6-17(11-15)18(23)20-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,20,23)(H2,21,22,24)/t13-,14-/m1/s1
InChIKeyKWLCLJXLLYIGQB-ZIAGYGMSSA-N
XLogP2.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-[[(2S,4R)-2-methyloxan-4-yl]methyl]urea
CID 129471423
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632188
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633426
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890
(5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146101233
3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632306
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]morpholine-2-carboxamide
CID 119798226
4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide
CID 120934422
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119331909
4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 120512961

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide (CID 100685901) is 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CCNC(=O)NCC2C[C@@H](C)O[C@H](C)C2)c1.
What is the InChIKey of 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide?
The InChIKey is KWLCLJXLLYIGQB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13-9-16(10-14(2)25-13)12-22-19(24)21-8-7-15-5-4-6-17(11-15)18(23)20-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,20,23)(H2,21,22,24)/t13-,14-/m1/s1.
What are the key properties of 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide?
3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide has a molecular weight of 347.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 100685901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).