N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide

C19H31N3O5 — CID 28961452

IUPACN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)cc1
InChIInChI=1S/C19H31N3O5/c1-21(2)9-10-22(3)17-15(27-16(12-23)18(17)24)11-20-19(25)13-5-7-14(26-4)8-6-13/h5-8,15-18,23-24H,9-12H2,1-4H3,(H,20,25)/t15-,16+,17+,18-/m1/s1
InChIKeyCKKYVBYZZVPHPY-VSZNYVQBSA-N
MW381.47 g/mol
LogP-0.59
Rot. Bonds9

About N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide

N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide (PubChem CID 28961452) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide
PubChem CID28961452
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC NameN-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)cc1
InChIInChI=1S/C19H31N3O5/c1-21(2)9-10-22(3)17-15(27-16(12-23)18(17)24)11-20-19(25)13-5-7-14(26-4)8-6-13/h5-8,15-18,23-24H,9-12H2,1-4H3,(H,20,25)/t15-,16+,17+,18-/m1/s1
InChIKeyCKKYVBYZZVPHPY-VSZNYVQBSA-N
XLogP-0.59
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]furan-2-carboxamide;dihydrochloride
CID 146118610
N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 40781651
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619
4-methoxy-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
CID 57391667
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 28962252
N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162796949
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28961642
N-[(3-aminocyclobutyl)methyl]-4-methoxybenzamide
CID 66006456
N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol;trihydrochloride
CID 146118541

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide (CID 28961452) is N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)cc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is CKKYVBYZZVPHPY-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-21(2)9-10-22(3)17-15(27-16(12-23)18(17)24)11-20-19(25)13-5-7-14(26-4)8-6-13/h5-8,15-18,23-24H,9-12H2,1-4H3,(H,20,25)/t15-,16+,17+,18-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide?
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 381.47 g/mol, XLogP of -0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 28961452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).