9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate

C25H22N2O4 — CID 11418546

IUPAC9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate
SMILESO=C(NCC/N=C/c1ccc2c(c1)OCO2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O4/c28-25(27-12-11-26-14-17-9-10-23-24(13-17)31-16-30-23)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13-14,22H,11-12,15-16H2,(H,27,28)/b26-14+
InChIKeyZSVNEMVLHZNXIW-VULFUBBASA-N
MW414.46 g/mol
LogP4.37
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate (PubChem CID 11418546) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate
PubChem CID11418546
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate
SMILESO=C(NCC/N=C/c1ccc2c(c1)OCO2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O4/c28-25(27-12-11-26-14-17-9-10-23-24(13-17)31-16-30-23)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13-14,22H,11-12,15-16H2,(H,27,28)/b26-14+
InChIKeyZSVNEMVLHZNXIW-VULFUBBASA-N
XLogP4.37
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887379
9H-fluoren-9-ylmethyl N-[3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]carbamate
CID 169470836
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2461108
9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate
CID 170492957
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107
methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate
CID 91379059
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate (CID 11418546) is 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate is O=C(NCC/N=C/c1ccc2c(c1)OCO2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate?
The InChIKey is ZSVNEMVLHZNXIW-VULFUBBASA-N. The full InChI is InChI=1S/C25H22N2O4/c28-25(27-12-11-26-14-17-9-10-23-24(13-17)31-16-30-23)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13-14,22H,11-12,15-16H2,(H,27,28)/b26-14+.
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate has a molecular weight of 414.46 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-(1,3-benzodioxol-5-ylmethylideneamino)ethyl]carbamate is sourced from PubChem (CID 11418546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).