9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate

C34H34N2O6 — CID 70131125

IUPAC9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
SMILESCCOc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OCC)c1
InChIInChI=1S/C34H34N2O6/c1-3-39-25-17-18-26(32(19-25)40-4-2)23-13-15-24(16-14-23)41-21-33(37)36(22-35)34(38)42-20-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-19,31H,3-4,20-22,35H2,1-2H3
InChIKeyHLUMAPGLERFUHU-UHFFFAOYSA-N
MW566.65 g/mol
LogP6.22
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate

9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate (PubChem CID 70131125) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
PubChem CID70131125
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
SMILESCCOc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OCC)c1
InChIInChI=1S/C34H34N2O6/c1-3-39-25-17-18-26(32(19-25)40-4-2)23-13-15-24(16-14-23)41-21-33(37)36(22-35)34(38)42-20-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-19,31H,3-4,20-22,35H2,1-2H3
InChIKeyHLUMAPGLERFUHU-UHFFFAOYSA-N
XLogP6.22
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 4582073
H-Rink amide ChemMatrix(R) resin, 35-100 mesh particle size (wet sieved)
CID 5056737
9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate
CID 53661155
2-[4-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methoxy]-2-methoxyphenyl]methyl]phenoxy]acetic acid
CID 54534732
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]methyl]carbamate
CID 58904346
(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate
CID 66632265
tert-butyl 2-[2-[3,5-bis[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phenoxy]ethoxy]acetate
CID 68359718
(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-[2-amino-2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]-N-methylcarbamate
CID 69511765
(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(2-aminoethyl)-N-[2-[4-(2,4-dimethoxyphenyl)phenoxy]acetyl]carbamate
CID 69651042
(2S)-2-aminohexanoic acid;[(2,4-dimethoxyphenyl)-(9H-fluoren-9-yl)methyl] N-(aminomethyl)-N-(2-phenoxyacetyl)carbamate
CID 69780034
(2S)-2-aminohexanoic acid;9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate
CID 70131124
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-(2-methylpropylamino)-2-oxoethoxy]phenyl]methyl]carbamate
CID 71196865

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate (CID 70131125) is 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate is CCOc1ccc(-c2ccc(OCC(=O)N(CN)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c(OCC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate?
The InChIKey is HLUMAPGLERFUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-3-39-25-17-18-26(32(19-25)40-4-2)23-13-15-24(16-14-23)41-21-33(37)36(22-35)34(38)42-20-31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h5-19,31H,3-4,20-22,35H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate?
9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate has a molecular weight of 566.65 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-(aminomethyl)-N-[2-[4-(2,4-diethoxyphenyl)phenoxy]acetyl]carbamate is sourced from PubChem (CID 70131125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).