(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C22H26N2O2 — CID 58614285

IUPAC(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1ccc(CCNC2CCc3cc(/C=C/C(=O)NO)ccc32)cc1C
InChIInChI=1S/C22H26N2O2/c1-15-3-4-18(13-16(15)2)11-12-23-21-9-7-19-14-17(5-8-20(19)21)6-10-22(25)24-26/h3-6,8,10,13-14,21,23,26H,7,9,11-12H2,1-2H3,(H,24,25)/b10-6+
InChIKeyNYPNOUCDBTTWBV-UXBLZVDNSA-N
MW350.46 g/mol
LogP3.64
Rot. Bonds6

About (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58614285) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58614285
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1ccc(CCNC2CCc3cc(/C=C/C(=O)NO)ccc32)cc1C
InChIInChI=1S/C22H26N2O2/c1-15-3-4-18(13-16(15)2)11-12-23-21-9-7-19-14-17(5-8-20(19)21)6-10-22(25)24-26/h3-6,8,10,13-14,21,23,26H,7,9,11-12H2,1-2H3,(H,24,25)/b10-6+
InChIKeyNYPNOUCDBTTWBV-UXBLZVDNSA-N
XLogP3.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
3-[1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838574
methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613989
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837961
methyl 3-[1-[2-(2-methylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838391
(E)-3-[1-(furan-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613666
2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 76838437
3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838855
methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838247
methanol;(E)-2-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium
CID 155703967
1-[2-(3-methylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
CID 107682315
N-hydroxy-3-[(1R)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 91259387

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58614285) is (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1ccc(CCNC2CCc3cc(/C=C/C(=O)NO)ccc32)cc1C.
What is the InChIKey of (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is NYPNOUCDBTTWBV-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15-3-4-18(13-16(15)2)11-12-23-21-9-7-19-14-17(5-8-20(19)21)6-10-22(25)24-26/h3-6,8,10,13-14,21,23,26H,7,9,11-12H2,1-2H3,(H,24,25)/b10-6+.
What are the key properties of (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 350.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58614285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).