[4-(dibenzylamino)cyclohexyl] benzoate

C27H29NO2 — CID 58137959

IUPAC[4-(dibenzylamino)cyclohexyl] benzoate
SMILESO=C(OC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H29NO2/c29-27(24-14-8-3-9-15-24)30-26-18-16-25(17-19-26)28(20-22-10-4-1-5-11-22)21-23-12-6-2-7-13-23/h1-15,25-26H,16-21H2
InChIKeyOBUVBPQTQKQZAW-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.86
Rot. Bonds7

About [4-(dibenzylamino)cyclohexyl] benzoate

[4-(dibenzylamino)cyclohexyl] benzoate (PubChem CID 58137959) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is [4-(dibenzylamino)cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-(dibenzylamino)cyclohexyl] benzoate
PubChem CID58137959
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name[4-(dibenzylamino)cyclohexyl] benzoate
SMILESO=C(OC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H29NO2/c29-27(24-14-8-3-9-15-24)30-26-18-16-25(17-19-26)28(20-22-10-4-1-5-11-22)21-23-12-6-2-7-13-23/h1-15,25-26H,16-21H2
InChIKeyOBUVBPQTQKQZAW-UHFFFAOYSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-2-[4-(dibenzylamino)cyclohexyl]oxyethanone
CID 139369144
(4-methoxycyclohexyl) benzoate
CID 101493670
1-[[4-(dibenzylamino)cyclohexyl]oxymethyl]cyclopropan-1-ol
CID 129247626
N,N-dibenzylcyclobutanamine
CID 70822586
N,N-dibenzyl-4-(difluoromethoxy)cyclohexan-1-amine
CID 71237036
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(R)-cyclopropyl-[4-(dibenzylamino)cyclohexyl]methanol
CID 59401599
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(4-oxocycloheptyl) benzoate
CID 24971560
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189

Frequently Asked Questions

What is the IUPAC name of [4-(dibenzylamino)cyclohexyl] benzoate?
The IUPAC name of [4-(dibenzylamino)cyclohexyl] benzoate (CID 58137959) is [4-(dibenzylamino)cyclohexyl] benzoate.
What is the SMILES notation for [4-(dibenzylamino)cyclohexyl] benzoate?
The canonical SMILES for [4-(dibenzylamino)cyclohexyl] benzoate is O=C(OC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [4-(dibenzylamino)cyclohexyl] benzoate?
The InChIKey is OBUVBPQTQKQZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c29-27(24-14-8-3-9-15-24)30-26-18-16-25(17-19-26)28(20-22-10-4-1-5-11-22)21-23-12-6-2-7-13-23/h1-15,25-26H,16-21H2.
What are the key properties of [4-(dibenzylamino)cyclohexyl] benzoate?
[4-(dibenzylamino)cyclohexyl] benzoate has a molecular weight of 399.53 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibenzylamino)cyclohexyl] benzoate is sourced from PubChem (CID 58137959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).