N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide

C19H21NO6 — CID 90497723

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO6/c1-19(22,13-4-5-16-17(8-13)26-11-25-16)10-20-18(21)12-6-14(23-2)9-15(7-12)24-3/h4-9,22H,10-11H2,1-3H3,(H,20,21)
InChIKeyAAHSAIOJRXVYCA-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.07
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide (PubChem CID 90497723) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
PubChem CID90497723
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO6/c1-19(22,13-4-5-16-17(8-13)26-11-25-16)10-20-18(21)12-6-14(23-2)9-15(7-12)24-3/h4-9,22H,10-11H2,1-3H3,(H,20,21)
InChIKeyAAHSAIOJRXVYCA-UHFFFAOYSA-N
XLogP2.07
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 95982926
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 95982839
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
CID 71781885
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-ethoxybenzamide
CID 90497702
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 27648551
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide (CID 90497723) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide?
The InChIKey is AAHSAIOJRXVYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-19(22,13-4-5-16-17(8-13)26-11-25-16)10-20-18(21)12-6-14(23-2)9-15(7-12)24-3/h4-9,22H,10-11H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide has a molecular weight of 359.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 90497723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).