N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide

C19H29N3O6 — CID 40781651

IUPACN-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H29N3O6/c1-22(2)9-8-20-16(23)10-14-17(24)18(25)15(28-14)11-21-19(26)12-4-6-13(27-3)7-5-12/h4-7,14-15,17-18,24-25H,8-11H2,1-3H3,(H,20,23)(H,21,26)/t14-,15+,17-,18+/m0/s1
InChIKeyDZRBZBBUIZQNAR-CIRFHOKZSA-N
MW395.46 g/mol
LogP-1.02
Rot. Bonds9

About N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide

N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide (PubChem CID 40781651) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
PubChem CID40781651
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC NameN-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H29N3O6/c1-22(2)9-8-20-16(23)10-14-17(24)18(25)15(28-14)11-21-19(26)12-4-6-13(27-3)7-5-12/h4-7,14-15,17-18,24-25H,8-11H2,1-3H3,(H,20,23)(H,21,26)/t14-,15+,17-,18+/m0/s1
InChIKeyDZRBZBBUIZQNAR-CIRFHOKZSA-N
XLogP-1.02
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 28961452
2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74451388
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74451304
2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
4-N-(2,4-dimethoxyphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045814
2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162847941
2-[2-(dimethylamino)ethylamino]-1-(4-methoxyphenyl)ethanone
CID 82101862
N-[2-(dimethylamino)ethyl]-3-(4-methoxyanilino)propanamide
CID 109016275
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42858719
N-[2-[acetyl(propan-2-yl)amino]ethyl]-4-methoxybenzamide
CID 113051986

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide (CID 40781651) is N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is DZRBZBBUIZQNAR-CIRFHOKZSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-22(2)9-8-20-16(23)10-14-17(24)18(25)15(28-14)11-21-19(26)12-4-6-13(27-3)7-5-12/h4-7,14-15,17-18,24-25H,8-11H2,1-3H3,(H,20,23)(H,21,26)/t14-,15+,17-,18+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 395.46 g/mol, XLogP of -1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 40781651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).