benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate

C30H35NO2 — CID 22970140

IUPACbenzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate
SMILESCCCCC1CCN(C(c2ccccc2)c2ccc(C(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C30H35NO2/c1-2-3-10-24-19-21-31(22-20-24)29(26-13-8-5-9-14-26)27-15-17-28(18-16-27)30(32)33-23-25-11-6-4-7-12-25/h4-9,11-18,24,29H,2-3,10,19-23H2,1H3
InChIKeyIDEOEDSIAPZSFL-UHFFFAOYSA-N
MW441.62 g/mol
LogP7.04
Rot. Bonds9

About benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate

benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate (PubChem CID 22970140) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate
PubChem CID22970140
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Namebenzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate
SMILESCCCCC1CCN(C(c2ccccc2)c2ccc(C(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C30H35NO2/c1-2-3-10-24-19-21-31(22-20-24)29(26-13-8-5-9-14-26)27-15-17-28(18-16-27)30(32)33-23-25-11-6-4-7-12-25/h4-9,11-18,24,29H,2-3,10,19-23H2,1H3
InChIKeyIDEOEDSIAPZSFL-UHFFFAOYSA-N
XLogP7.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzhydryl-4-octylpiperidine;hydrobromide
CID 54609247
4-[(4-butylpiperidin-1-yl)-phenylmethyl]pyridine
CID 22970094
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate
CID 23381501
1-[bis(4-fluorophenyl)methyl]-4-pentylpiperidine
CID 23381404
benzyl 4-(1-hexanoyloxyethyl)benzoate
CID 14597166
benzyl benzoate
CID 2345
benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate
CID 14597172
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[butyl(carbamoyl)amino]benzamide
CID 67763797
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate?
The IUPAC name of benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate (CID 22970140) is benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate.
What is the SMILES notation for benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate?
The canonical SMILES for benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate is CCCCC1CCN(C(c2ccccc2)c2ccc(C(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate?
The InChIKey is IDEOEDSIAPZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-2-3-10-24-19-21-31(22-20-24)29(26-13-8-5-9-14-26)27-15-17-28(18-16-27)30(32)33-23-25-11-6-4-7-12-25/h4-9,11-18,24,29H,2-3,10,19-23H2,1H3.
What are the key properties of benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate?
benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate has a molecular weight of 441.62 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate is sourced from PubChem (CID 22970140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).