benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate

C35H43N3O3 — CID 3013671

IUPACbenzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C35H43N3O3/c39-34(32-19-25-37(26-20-32)35(40)41-28-31-13-6-2-7-14-31)38(33-15-8-3-9-16-33)22-10-21-36-23-17-30(18-24-36)27-29-11-4-1-5-12-29/h1-9,11-16,30,32H,10,17-28H2
InChIKeyZNPSXTUCFJVXHH-UHFFFAOYSA-N
MW553.75 g/mol
LogP6.41
Rot. Bonds10

About benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate

benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate (PubChem CID 3013671) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate
PubChem CID3013671
Molecular FormulaC35H43N3O3
Molecular Weight553.75 g/mol
Exact Mass553.33
IUPAC Namebenzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C35H43N3O3/c39-34(32-19-25-37(26-20-32)35(40)41-28-31-13-6-2-7-14-31)38(33-15-8-3-9-16-33)22-10-21-36-23-17-30(18-24-36)27-29-11-4-1-5-12-29/h1-9,11-16,30,32H,10,17-28H2
InChIKeyZNPSXTUCFJVXHH-UHFFFAOYSA-N
XLogP6.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate (CID 3013671) is benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc2)CC1.
What is the InChIKey of benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ZNPSXTUCFJVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3/c39-34(32-19-25-37(26-20-32)35(40)41-28-31-13-6-2-7-14-31)38(33-15-8-3-9-16-33)22-10-21-36-23-17-30(18-24-36)27-29-11-4-1-5-12-29/h1-9,11-16,30,32H,10,17-28H2.
What are the key properties of benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate?
benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 553.75 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(4-benzylpiperidin-1-yl)propyl-phenylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 3013671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).