N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide

C21H27NO6 — CID 90613391

IUPACN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(O)c2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H27NO6/c1-5-27-18-10-8-15(12-20(18)28-6-2)21(24)22-13-16(23)14-7-9-17(25-3)19(11-14)26-4/h7-12,16,23H,5-6,13H2,1-4H3,(H,22,24)
InChIKeyYBDJVHNQQULNMF-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.96
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide (PubChem CID 90613391) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
PubChem CID90613391
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(O)c2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H27NO6/c1-5-27-18-10-8-15(12-20(18)28-6-2)21(24)22-13-16(23)14-7-9-17(25-3)19(11-14)26-4/h7-12,16,23H,5-6,13H2,1-4H3,(H,22,24)
InChIKeyYBDJVHNQQULNMF-UHFFFAOYSA-N
XLogP2.96
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-fluoro-4-methoxybenzamide
CID 99903135
4-ethoxy-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 43391198
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299
(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107833549
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66166244
N-(3,3-difluoro-2-hydroxypropyl)-3-ethoxy-4-methoxybenzamide
CID 103770448
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)acetamide
CID 72717724
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 62675508
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]thiophene-3-carboxamide
CID 99903101
4-(diethylsulfamoyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613417
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
3-ethoxy-4-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46433040

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide (CID 90613391) is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC(O)c2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide?
The InChIKey is YBDJVHNQQULNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-27-18-10-8-15(12-20(18)28-6-2)21(24)22-13-16(23)14-7-9-17(25-3)19(11-14)26-4/h7-12,16,23H,5-6,13H2,1-4H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide?
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide has a molecular weight of 389.45 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 90613391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).