3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride

C21H27ClN2O5 — CID 154921066

IUPAC3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCC2CCCO2)cc1Oc1cccc(OC)c1CN.Cl
InChIInChI=1S/C21H26N2O5.ClH/c1-25-17-6-3-7-18(16(17)12-22)28-20-11-14(8-9-19(20)26-2)21(24)23-13-15-5-4-10-27-15;/h3,6-9,11,15H,4-5,10,12-13,22H2,1-2H3,(H,23,24);1H
InChIKeyQSEDQGFBZPVBNP-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.29
Rot. Bonds8

About 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride

3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride (PubChem CID 154921066) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
PubChem CID154921066
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCC2CCCO2)cc1Oc1cccc(OC)c1CN.Cl
InChIInChI=1S/C21H26N2O5.ClH/c1-25-17-6-3-7-18(16(17)12-22)28-20-11-14(8-9-19(20)26-2)21(24)23-13-15-5-4-10-27-15;/h3,6-9,11,15H,4-5,10,12-13,22H2,1-2H3,(H,23,24);1H
InChIKeyQSEDQGFBZPVBNP-UHFFFAOYSA-N
XLogP3.29
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 9169667
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
2-methoxy-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65368575
3-iodo-4-methoxy-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205639
3-[6-(2-methoxyphenoxy)pyridazin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92882471
2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4781408
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-1H-indole-2-carboxamide
CID 7554172
5-(2-methoxyphenoxy)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 75537750

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride (CID 154921066) is 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride is COc1ccc(C(=O)NCC2CCCO2)cc1Oc1cccc(OC)c1CN.Cl.
What is the InChIKey of 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is QSEDQGFBZPVBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5.ClH/c1-25-17-6-3-7-18(16(17)12-22)28-20-11-14(8-9-19(20)26-2)21(24)23-13-15-5-4-10-27-15;/h3,6-9,11,15H,4-5,10,12-13,22H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride?
3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 154921066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).