3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide

C29H37N3O3 — CID 11518527

IUPAC3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide
SMILESCCCN(CC)C(=O)C1(C)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C29H37N3O3/c1-4-17-31(5-2)28(34)29(3)21-26(30-35-29)24-11-13-25(14-12-24)27(33)32-18-15-23(16-19-32)20-22-9-7-6-8-10-22/h6-14,23H,4-5,15-21H2,1-3H3
InChIKeyKIZCMQFYNYVSRQ-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.92
Rot. Bonds8

About 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide

3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide (PubChem CID 11518527) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide
PubChem CID11518527
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide
SMILESCCCN(CC)C(=O)C1(C)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C29H37N3O3/c1-4-17-31(5-2)28(34)29(3)21-26(30-35-29)24-11-13-25(14-12-24)27(33)32-18-15-23(16-19-32)20-22-9-7-6-8-10-22/h6-14,23H,4-5,15-21H2,1-3H3
InChIKeyKIZCMQFYNYVSRQ-UHFFFAOYSA-N
XLogP4.92
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide (CID 11518527) is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide is CCCN(CC)C(=O)C1(C)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1.
What is the InChIKey of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide?
The InChIKey is KIZCMQFYNYVSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-4-17-31(5-2)28(34)29(3)21-26(30-35-29)24-11-13-25(14-12-24)27(33)32-18-15-23(16-19-32)20-22-9-7-6-8-10-22/h6-14,23H,4-5,15-21H2,1-3H3.
What are the key properties of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide?
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11518527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).