5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide

C26H34N2O6 — CID 171912488

IUPAC5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)N(C2CCOCC2)C2CC2)c(OC)c1OC
InChIInChI=1S/C26H34N2O6/c1-30-23-21(26(29)28(18-6-7-18)19-11-14-33-15-12-19)16-22(24(31-2)25(23)32-3)34-20-8-4-17(5-9-20)10-13-27/h4-5,8-9,16,18-19H,6-7,10-15,27H2,1-3H3
InChIKeyQBGRALNMVNLURY-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.79
Rot. Bonds10

About 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide

5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide (PubChem CID 171912488) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
PubChem CID171912488
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)N(C2CCOCC2)C2CC2)c(OC)c1OC
InChIInChI=1S/C26H34N2O6/c1-30-23-21(26(29)28(18-6-7-18)19-11-14-33-15-12-19)16-22(24(31-2)25(23)32-3)34-20-8-4-17(5-9-20)10-13-27/h4-5,8-9,16,18-19H,6-7,10-15,27H2,1-3H3
InChIKeyQBGRALNMVNLURY-UHFFFAOYSA-N
XLogP3.79
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 171386046
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
CID 171389734
5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
CID 172674388
5-[4-(2-aminoethyl)phenoxy]-N-[(4-chlorophenyl)methyl]-2,3,4-trimethoxybenzamide
CID 171386506
5-[4-(2-aminoethyl)phenoxy]-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4-trimethoxybenzamide
CID 171388001
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 171386529
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 172911619
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(1-methylcyclopentyl)benzamide
CID 171916109
5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride
CID 171992013
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 171991868
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R)-2-methylpiperazin-1-yl]methanone
CID 172658198
5-[4-(2-aminoethyl)phenoxy]-N-(2,4-difluorophenyl)-2,3,4-trimethoxybenzamide
CID 171908519

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide (CID 171912488) is 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide is COc1c(Oc2ccc(CCN)cc2)cc(C(=O)N(C2CCOCC2)C2CC2)c(OC)c1OC.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide?
The InChIKey is QBGRALNMVNLURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-30-23-21(26(29)28(18-6-7-18)19-11-14-33-15-12-19)16-22(24(31-2)25(23)32-3)34-20-8-4-17(5-9-20)10-13-27/h4-5,8-9,16,18-19H,6-7,10-15,27H2,1-3H3.
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide?
5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide has a molecular weight of 470.57 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 171912488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).