[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate

C27H31NO2 — CID 15284558

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C27H31NO2/c1-28(2)19-20-7-10-23(11-8-20)24-13-15-26(16-14-24)30-27(29)18-21-9-12-22-5-3-4-6-25(22)17-21/h3-12,17,24,26H,13-16,18-19H2,1-2H3
InChIKeyREYUXQKWNUTWAW-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.71
Rot. Bonds6

About [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate (PubChem CID 15284558) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate
PubChem CID15284558
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C27H31NO2/c1-28(2)19-20-7-10-23(11-8-20)24-13-15-26(16-14-24)30-27(29)18-21-9-12-22-5-3-4-6-25(22)17-21/h3-12,17,24,26H,13-16,18-19H2,1-2H3
InChIKeyREYUXQKWNUTWAW-UHFFFAOYSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate (CID 15284558) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate is CN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate?
The InChIKey is REYUXQKWNUTWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-28(2)19-20-7-10-23(11-8-20)24-13-15-26(16-14-24)30-27(29)18-21-9-12-22-5-3-4-6-25(22)17-21/h3-12,17,24,26H,13-16,18-19H2,1-2H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate has a molecular weight of 401.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 15284558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).