2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate

C41H42N2O6 — CID 139246664

IUPAC2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.COc1ccc(C(N)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C25H28N2O4.C16H14O2/c1-17-4-6-18(7-5-17)15-27-24(28)16-31-20-10-8-19(9-11-20)25(26)22-13-12-21(29-2)14-23(22)30-3;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h4-14,25H,15-16,26H2,1-3H3,(H,27,28);2-9,16H,10H2,1H3
InChIKeyLNSBZPGLWANEBW-UHFFFAOYSA-N
MW658.80 g/mol
LogP7.12
Rot. Bonds11

About 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate

2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate (PubChem CID 139246664) has the molecular formula C41H42N2O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate.

Molecular Properties

Compound Name2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate
PubChem CID139246664
Molecular FormulaC41H42N2O6
Molecular Weight658.80 g/mol
Exact Mass658.30
IUPAC Name2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.COc1ccc(C(N)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C25H28N2O4.C16H14O2/c1-17-4-6-18(7-5-17)15-27-24(28)16-31-20-10-8-19(9-11-20)25(26)22-13-12-21(29-2)14-23(22)30-3;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h4-14,25H,15-16,26H2,1-3H3,(H,27,28);2-9,16H,10H2,1H3
InChIKeyLNSBZPGLWANEBW-UHFFFAOYSA-N
XLogP7.12
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate with MolForge

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Related Compounds

N-(1-Fluorenyl-methoxycarbonyl)-(4-((2,4-dimethoxyphenyl)amino)phenoxy)acetic acid
CID 2761459
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamate
CID 2734067
C29H22NO4Pol
CID 4388602
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)-phenoxyacetamido-norleucyl-(4-methylbenzhydrylamine)
CID 129843826
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)-phenoxyacetamido-norleucyl-methylbenzhydrylamine
CID 129848587
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)phenoxyacetamido-methylbenzhydryl amine
CID 133053689
4-(2,4'-Dimethoxyphenyl-fmoc-aminomethyl)phenoxyacetyl-benzhydrylamine
CID 129688333
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)phenoxy acetamido-norleucyl-p-methylbenzhydrylamine
CID 129691425
methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate
CID 139094288
9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate
CID 139212133
tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 139212134
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)-phenoxyacetamido-norleucyl-methylbenzhydrylamine hydrochloride
CID 156025965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate?
The IUPAC name of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate (CID 139246664) is 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate.
What is the SMILES notation for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate?
The canonical SMILES for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate is CC(=O)OCC1c2ccccc2-c2ccccc21.COc1ccc(C(N)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate?
The InChIKey is LNSBZPGLWANEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4.C16H14O2/c1-17-4-6-18(7-5-17)15-27-24(28)16-31-20-10-8-19(9-11-20)25(26)22-13-12-21(29-2)14-23(22)30-3;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h4-14,25H,15-16,26H2,1-3H3,(H,27,28);2-9,16H,10H2,1H3.
What are the key properties of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate?
2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate has a molecular weight of 658.80 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide;9H-fluoren-9-ylmethyl acetate is sourced from PubChem (CID 139246664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).