4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium

C22H28N2O3Y — CID 155703832

IUPAC4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium
SMILESCCO.CN(C)c1ccc(C(=O)NC2CCc3cc(/C=C/O)ccc32)cc1.[Y]
InChIInChI=1S/C20H22N2O2.C2H6O.Y/c1-22(2)17-7-4-15(5-8-17)20(24)21-19-10-6-16-13-14(11-12-23)3-9-18(16)19;1-2-3;/h3-5,7-9,11-13,19,23H,6,10H2,1-2H3,(H,21,24);3H,2H2,1H3;/b12-11+;;
InChIKeyOTUVHRBZSIOXHT-YHPRVSEPSA-N
MW457.38 g/mol
LogP3.69
Rot. Bonds4

About 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium

4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium (PubChem CID 155703832) has the molecular formula C22H28N2O3Y and a molecular weight of 457.38 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium.

Molecular Properties

Compound Name4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium
PubChem CID155703832
Molecular FormulaC22H28N2O3Y
Molecular Weight457.38 g/mol
Exact Mass457.12
IUPAC Name4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium
SMILESCCO.CN(C)c1ccc(C(=O)NC2CCc3cc(/C=C/O)ccc32)cc1.[Y]
InChIInChI=1S/C20H22N2O2.C2H6O.Y/c1-22(2)17-7-4-15(5-8-17)20(24)21-19-10-6-16-13-14(11-12-23)3-9-18(16)19;1-2-3;/h3-5,7-9,11-13,19,23H,6,10H2,1-2H3,(H,21,24);3H,2H2,1H3;/b12-11+;;
InChIKeyOTUVHRBZSIOXHT-YHPRVSEPSA-N
XLogP3.69
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168323
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
CID 175185005
4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 155168459
4-(dimethylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4681400
N-(2,3-dihydro-1H-inden-1-yl)-3-(dimethylamino)benzamide
CID 51281191
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181081
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164993011
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-4-[cyclopropylsulfonyl(methyl)amino]benzamide
CID 164939981
4-amino-N-[(1R)-5-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 167568086
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-4-(dimethylsulfamoylamino)benzamide
CID 155718277

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium?
The IUPAC name of 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium (CID 155703832) is 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium.
What is the SMILES notation for 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium?
The canonical SMILES for 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium is CCO.CN(C)c1ccc(C(=O)NC2CCc3cc(/C=C/O)ccc32)cc1.[Y].
What is the InChIKey of 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium?
The InChIKey is OTUVHRBZSIOXHT-YHPRVSEPSA-N. The full InChI is InChI=1S/C20H22N2O2.C2H6O.Y/c1-22(2)17-7-4-15(5-8-17)20(24)21-19-10-6-16-13-14(11-12-23)3-9-18(16)19;1-2-3;/h3-5,7-9,11-13,19,23H,6,10H2,1-2H3,(H,21,24);3H,2H2,1H3;/b12-11+;;.
What are the key properties of 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium?
4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium has a molecular weight of 457.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium is sourced from PubChem (CID 155703832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).