(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide

C28H36N2O3 — CID 45246397

IUPAC(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C28H36N2O3/c1-32-17-16-30(28(31)14-11-22-9-12-27(33-2)13-10-22)21-23-6-5-15-29(20-23)26-18-24-7-3-4-8-25(24)19-26/h3-4,7-14,23,26H,5-6,15-21H2,1-2H3/b14-11+
InChIKeyDZFVGIDORZIJOM-SDNWHVSQSA-N
MW448.61 g/mol
LogP4.06
Rot. Bonds9

About (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 45246397) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID45246397
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C28H36N2O3/c1-32-17-16-30(28(31)14-11-22-9-12-27(33-2)13-10-22)21-23-6-5-15-29(20-23)26-18-24-7-3-4-8-25(24)19-26/h3-4,7-14,23,26H,5-6,15-21H2,1-2H3/b14-11+
InChIKeyDZFVGIDORZIJOM-SDNWHVSQSA-N
XLogP4.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 97273009
N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxopropanamide
CID 97275119
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 178110613
ethyl 2-[[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl-(2-methoxyethyl)carbamoyl]amino]acetate
CID 25488529
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide
CID 72902576
2-(benzotriazol-2-yl)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 45172069
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)pyridazine-4-carboxamide
CID 72930957
N-[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-1H-imidazole-5-carboxamide
CID 97271061
N-[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpyrazole-3-carboxamide
CID 25458245
N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 26332304
N-[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25310382
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-(2H-indazol-3-yl)-N-(2-methoxyethyl)acetamide
CID 45203136

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide (CID 45246397) is (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide is COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is DZFVGIDORZIJOM-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-32-17-16-30(28(31)14-11-22-9-12-27(33-2)13-10-22)21-23-6-5-15-29(20-23)26-18-24-7-3-4-8-25(24)19-26/h3-4,7-14,23,26H,5-6,15-21H2,1-2H3/b14-11+.
What are the key properties of (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 448.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 45246397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).