5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide

C23H28N2O5 — CID 172674388

IUPAC5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)NC2C=CCC2)c(OC)c1OC
InChIInChI=1S/C23H28N2O5/c1-27-20-18(23(26)25-16-6-4-5-7-16)14-19(21(28-2)22(20)29-3)30-17-10-8-15(9-11-17)12-13-24/h4,6,8-11,14,16H,5,7,12-13,24H2,1-3H3,(H,25,26)
InChIKeyKGYKDFAYVJQFIR-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.45
Rot. Bonds9

About 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide

5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide (PubChem CID 172674388) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
PubChem CID172674388
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)NC2C=CCC2)c(OC)c1OC
InChIInChI=1S/C23H28N2O5/c1-27-20-18(23(26)25-16-6-4-5-7-16)14-19(21(28-2)22(20)29-3)30-17-10-8-15(9-11-17)12-13-24/h4,6,8-11,14,16H,5,7,12-13,24H2,1-3H3,(H,25,26)
InChIKeyKGYKDFAYVJQFIR-UHFFFAOYSA-N
XLogP3.45
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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]-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
5-[4-(2-aminoethyl)phenoxy]-N-[(4-chlorophenyl)methyl]-2,3,4-trimethoxybenzamide
CID 171386506
5-[4-(2-aminoethyl)phenoxy]-N-(3-chlorophenyl)-2,3,4-trimethoxybenzamide
CID 171910011
5-[4-(2-aminoethyl)phenoxy]-N-(2,4-difluorophenyl)-2,3,4-trimethoxybenzamide
CID 171908519
[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-trimethoxy-N-(4-methylsulfanylphenyl)benzamide
CID 171910793
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 171386529
5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
CID 171912488
5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide
CID 171910548
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
CID 171389734

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide (CID 172674388) is 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide is COc1c(Oc2ccc(CCN)cc2)cc(C(=O)NC2C=CCC2)c(OC)c1OC.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide?
The InChIKey is KGYKDFAYVJQFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-27-20-18(23(26)25-16-6-4-5-7-16)14-19(21(28-2)22(20)29-3)30-17-10-8-15(9-11-17)12-13-24/h4,6,8-11,14,16H,5,7,12-13,24H2,1-3H3,(H,25,26).
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide?
5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.45, 9 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-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 172674388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).