N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

C28H32N2O3 — CID 91141844

IUPACN-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCCOCCN(C)Cc1ccc2c(c1)C(NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2
InChIInChI=1S/C28H32N2O3/c1-3-33-16-15-30(2)19-20-9-10-24-18-26(31)27(25(24)17-20)29-28(32)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-14,17,26-27,31H,3,15-16,18-19H2,1-2H3,(H,29,32)/t26-,27?/m1/s1
InChIKeyOAIRAYMZTUGMKU-AVJYQCBHSA-N
MW444.58 g/mol
LogP4.21
Rot. Bonds9

About N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (PubChem CID 91141844) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
PubChem CID91141844
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC NameN-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCCOCCN(C)Cc1ccc2c(c1)C(NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2
InChIInChI=1S/C28H32N2O3/c1-3-33-16-15-30(2)19-20-9-10-24-18-26(31)27(25(24)17-20)29-28(32)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-14,17,26-27,31H,3,15-16,18-19H2,1-2H3,(H,29,32)/t26-,27?/m1/s1
InChIKeyOAIRAYMZTUGMKU-AVJYQCBHSA-N
XLogP4.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (CID 91141844) is N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is CCOCCN(C)Cc1ccc2c(c1)C(NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2.
What is the InChIKey of N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The InChIKey is OAIRAYMZTUGMKU-AVJYQCBHSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-3-33-16-15-30(2)19-20-9-10-24-18-26(31)27(25(24)17-20)29-28(32)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-14,17,26-27,31H,3,15-16,18-19H2,1-2H3,(H,29,32)/t26-,27?/m1/s1.
What are the key properties of N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 91141844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).