[4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate

C28H38N2O4 — CID 142380400

IUPAC[4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate
SMILESCCc1ccc(N(CC(C)C)C(=O)Oc2ccc3c(c2)C(O)CC(C2CCN(C)CC2)O3)cc1
InChIInChI=1S/C28H38N2O4/c1-5-20-6-8-22(9-7-20)30(18-19(2)3)28(32)33-23-10-11-26-24(16-23)25(31)17-27(34-26)21-12-14-29(4)15-13-21/h6-11,16,19,21,25,27,31H,5,12-15,17-18H2,1-4H3
InChIKeySHNJVVQYKVUMCU-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.44
Rot. Bonds6

About [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate

[4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate (PubChem CID 142380400) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name[4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate
PubChem CID142380400
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name[4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate
SMILESCCc1ccc(N(CC(C)C)C(=O)Oc2ccc3c(c2)C(O)CC(C2CCN(C)CC2)O3)cc1
InChIInChI=1S/C28H38N2O4/c1-5-20-6-8-22(9-7-20)30(18-19(2)3)28(32)33-23-10-11-26-24(16-23)25(31)17-27(34-26)21-12-14-29(4)15-13-21/h6-11,16,19,21,25,27,31H,5,12-15,17-18H2,1-4H3
InChIKeySHNJVVQYKVUMCU-UHFFFAOYSA-N
XLogP5.44
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380397
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol
CID 142380327
6-methoxy-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715458
6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 142380254
(4R)-2-(4-ethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951076
(4R)-6-bromo-2-cyclopropyl-3,4-dihydro-2H-chromen-4-ol
CID 104951380
(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951316
ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 142380276
2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol
CID 142380263
6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol
CID 114714497
6-chloro-2-cyclopentyl-3,4-dihydro-2H-chromen-4-ol
CID 114714546

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate?
The IUPAC name of [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate (CID 142380400) is [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate.
What is the SMILES notation for [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate?
The canonical SMILES for [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate is CCc1ccc(N(CC(C)C)C(=O)Oc2ccc3c(c2)C(O)CC(C2CCN(C)CC2)O3)cc1.
What is the InChIKey of [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate?
The InChIKey is SHNJVVQYKVUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-5-20-6-8-22(9-7-20)30(18-19(2)3)28(32)33-23-10-11-26-24(16-23)25(31)17-27(34-26)21-12-14-29(4)15-13-21/h6-11,16,19,21,25,27,31H,5,12-15,17-18H2,1-4H3.
What are the key properties of [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate?
[4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate has a molecular weight of 466.62 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 142380400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).