3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide

C23H29NO7 — CID 87661300

IUPAC3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide
SMILESCCc1c(O)cc(O)c(-c2cccc(C(=O)N(C)C)c2)c1CC1O[C@@H](CO)[C@H](CO)O1
InChIInChI=1S/C23H29NO7/c1-4-15-16(9-21-30-19(11-25)20(12-26)31-21)22(18(28)10-17(15)27)13-6-5-7-14(8-13)23(29)24(2)3/h5-8,10,19-21,25-28H,4,9,11-12H2,1-3H3/t19-,20-/m0/s1
InChIKeyFBHLWMLQLVNJOO-PMACEKPBSA-N
MW431.49 g/mol
LogP1.67
Rot. Bonds7

About 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide

3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide (PubChem CID 87661300) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide
PubChem CID87661300
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide
SMILESCCc1c(O)cc(O)c(-c2cccc(C(=O)N(C)C)c2)c1CC1O[C@@H](CO)[C@H](CO)O1
InChIInChI=1S/C23H29NO7/c1-4-15-16(9-21-30-19(11-25)20(12-26)31-21)22(18(28)10-17(15)27)13-6-5-7-14(8-13)23(29)24(2)3/h5-8,10,19-21,25-28H,4,9,11-12H2,1-3H3/t19-,20-/m0/s1
InChIKeyFBHLWMLQLVNJOO-PMACEKPBSA-N
XLogP1.67
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol
CID 87662949
5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol
CID 87661781
3-(3-ethylphenyl)-N,N-dimethylbenzamide
CID 20651355
3-[3-(dimethylcarbamoyl)phenyl]-N-ethylbenzamide
CID 70972215
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
CID 130429556
N,N-dimethyl-3-(4-methylphenyl)benzamide
CID 121373381
3-(3-chloro-5-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53221465
3-(3-hydroxy-2-pyridinyl)-N,N-dimethylbenzamide
CID 53218059
ethane;3-N-ethyl-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide
CID 170603252
3-(2-hydroxy-3-methyl-1-propyl-2H-benzimidazol-5-yl)-N,N-dimethylbenzamide
CID 123519132
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
3-(2-fluoro-4-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53219633

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide (CID 87661300) is 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide is CCc1c(O)cc(O)c(-c2cccc(C(=O)N(C)C)c2)c1CC1O[C@@H](CO)[C@H](CO)O1.
What is the InChIKey of 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide?
The InChIKey is FBHLWMLQLVNJOO-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29NO7/c1-4-15-16(9-21-30-19(11-25)20(12-26)31-21)22(18(28)10-17(15)27)13-6-5-7-14(8-13)23(29)24(2)3/h5-8,10,19-21,25-28H,4,9,11-12H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide?
3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide has a molecular weight of 431.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 87661300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).