ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate

C19H22N2O3 — CID 174697880

IUPACethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate
SMILESCCOC(=O)NNC1Cc2ccc(O)cc2C1Cc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-2-24-19(23)21-20-18-11-14-8-9-15(22)12-16(14)17(18)10-13-6-4-3-5-7-13/h3-9,12,17-18,20,22H,2,10-11H2,1H3,(H,21,23)
InChIKeyHEEMBPWDWCBCBI-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.89
Rot. Bonds5

About ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate

ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate (PubChem CID 174697880) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate
PubChem CID174697880
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate
SMILESCCOC(=O)NNC1Cc2ccc(O)cc2C1Cc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-2-24-19(23)21-20-18-11-14-8-9-15(22)12-16(14)17(18)10-13-6-4-3-5-7-13/h3-9,12,17-18,20,22H,2,10-11H2,1H3,(H,21,23)
InChIKeyHEEMBPWDWCBCBI-UHFFFAOYSA-N
XLogP2.89
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate?
The IUPAC name of ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate (CID 174697880) is ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate.
What is the SMILES notation for ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate?
The canonical SMILES for ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate is CCOC(=O)NNC1Cc2ccc(O)cc2C1Cc1ccccc1.
What is the InChIKey of ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate?
The InChIKey is HEEMBPWDWCBCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-24-19(23)21-20-18-11-14-8-9-15(22)12-16(14)17(18)10-13-6-4-3-5-7-13/h3-9,12,17-18,20,22H,2,10-11H2,1H3,(H,21,23).
What are the key properties of ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate?
ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate has a molecular weight of 326.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1-benzyl-6-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]carbamate is sourced from PubChem (CID 174697880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).