5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide

C27H32N2O5 — CID 171910548

IUPAC5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(Oc2ccc(CCN)cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C27H32N2O5/c1-6-19-9-7-8-17(2)23(19)29-27(30)21-16-22(25(32-4)26(33-5)24(21)31-3)34-20-12-10-18(11-13-20)14-15-28/h7-13,16H,6,14-15,28H2,1-5H3,(H,29,30)
InChIKeyCMBSHXJCBWVEJA-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.13
Rot. Bonds10

About 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide

5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide (PubChem CID 171910548) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide
PubChem CID171910548
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(Oc2ccc(CCN)cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C27H32N2O5/c1-6-19-9-7-8-17(2)23(19)29-27(30)21-16-22(25(32-4)26(33-5)24(21)31-3)34-20-12-10-18(11-13-20)14-15-28/h7-13,16H,6,14-15,28H2,1-5H3,(H,29,30)
InChIKeyCMBSHXJCBWVEJA-UHFFFAOYSA-N
XLogP5.13
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(4-methylsulfanylphenyl)benzamide
CID 171910793
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-(1-methylcyclopentyl)benzamide
CID 171916109
N-(2-ethyl-6-methylphenyl)-2,4,5-trimethoxybenzamide
CID 2665532
5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
CID 172674388
N-(2-ethyl-6-methylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 801526
2-amino-N-(2-ethyl-6-methylphenyl)-6-methoxybenzamide
CID 81394285
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,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
N-(2-ethyl-6-methylphenyl)-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30148952

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide (CID 171910548) is 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide is CCc1cccc(C)c1NC(=O)c1cc(Oc2ccc(CCN)cc2)c(OC)c(OC)c1OC.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide?
The InChIKey is CMBSHXJCBWVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-6-19-9-7-8-17(2)23(19)29-27(30)21-16-22(25(32-4)26(33-5)24(21)31-3)34-20-12-10-18(11-13-20)14-15-28/h7-13,16H,6,14-15,28H2,1-5H3,(H,29,30).
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide?
5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide has a molecular weight of 464.56 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 171910548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).