(3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one

C24H35NO2 — CID 10619109

IUPAC(3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one
SMILESCC(C)/C=C1\CCc2c(nc3c(c2CCCOC(C)(C)C)CCCC3)C1=O
InChIInChI=1S/C24H35NO2/c1-16(2)15-17-12-13-20-18(10-8-14-27-24(3,4)5)19-9-6-7-11-21(19)25-22(20)23(17)26/h15-16H,6-14H2,1-5H3/b17-15+
InChIKeyIFMYXDATFSTEQJ-BMRADRMJSA-N
MW369.55 g/mol
LogP5.42
Rot. Bonds5

About (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one

(3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one (PubChem CID 10619109) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one.

Molecular Properties

Compound Name(3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one
PubChem CID10619109
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name(3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one
SMILESCC(C)/C=C1\CCc2c(nc3c(c2CCCOC(C)(C)C)CCCC3)C1=O
InChIInChI=1S/C24H35NO2/c1-16(2)15-17-12-13-20-18(10-8-14-27-24(3,4)5)19-9-6-7-11-21(19)25-22(20)23(17)26/h15-16H,6-14H2,1-5H3/b17-15+
InChIKeyIFMYXDATFSTEQJ-BMRADRMJSA-N
XLogP5.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[(2-methylpropan-2-yl)oxy]propyl]-2,3,5,6,7,8-hexahydro-1H-acridin-4-one
CID 10852844
9-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,2,3,4,5,6,7,8-octahydroacridin-4-ol
CID 10041540
12,22-dibutyl-17-phenyl-2,5,29-triazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4,6(11),12,17,21,23(28),29-nonaene
CID 134913833
2-(3-butoxypropylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779618
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842439
3,4-diethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 102341869
2-methyl-N-(2-methyl-2-methylsulfonylpropyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133461644
2-methyl-N-[(E)-pent-3-enyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133460830
(2S)-1-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propan-2-amine
CID 95123282
2-(3-ethoxypropylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136779964
ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
CID 136684143
4-butyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 139680115

Frequently Asked Questions

What is the IUPAC name of (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one?
The IUPAC name of (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one (CID 10619109) is (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one.
What is the SMILES notation for (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one?
The canonical SMILES for (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one is CC(C)/C=C1\CCc2c(nc3c(c2CCCOC(C)(C)C)CCCC3)C1=O.
What is the InChIKey of (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one?
The InChIKey is IFMYXDATFSTEQJ-BMRADRMJSA-N. The full InChI is InChI=1S/C24H35NO2/c1-16(2)15-17-12-13-20-18(10-8-14-27-24(3,4)5)19-9-6-7-11-21(19)25-22(20)23(17)26/h15-16H,6-14H2,1-5H3/b17-15+.
What are the key properties of (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one?
(3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one has a molecular weight of 369.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-9-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-(2-methylpropylidene)-1,2,5,6,7,8-hexahydroacridin-4-one is sourced from PubChem (CID 10619109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).