3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide

C30H41N3O3 — CID 71720407

IUPAC3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1CCC2(CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C30H41N3O3/c1-29(2,3)24-12-10-23(11-13-24)22-28(35)33-20-16-30(17-21-33)15-19-32(18-14-27(34)31(4)5)25-8-6-7-9-26(25)36-30/h6-13H,14-22H2,1-5H3
InChIKeyJCGCHDKJTVHQED-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.66
Rot. Bonds5

About 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide

3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide (PubChem CID 71720407) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide
PubChem CID71720407
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1CCC2(CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C30H41N3O3/c1-29(2,3)24-12-10-23(11-13-24)22-28(35)33-20-16-30(17-21-33)15-19-32(18-14-27(34)31(4)5)25-8-6-7-9-26(25)36-30/h6-13H,14-22H2,1-5H3
InChIKeyJCGCHDKJTVHQED-UHFFFAOYSA-N
XLogP4.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide (CID 71720407) is 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCN1CCC2(CCN(C(=O)Cc3ccc(C(C)(C)C)cc3)CC2)Oc2ccccc21.
What is the InChIKey of 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide?
The InChIKey is JCGCHDKJTVHQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-29(2,3)24-12-10-23(11-13-24)22-28(35)33-20-16-30(17-21-33)15-19-32(18-14-27(34)31(4)5)25-8-6-7-9-26(25)36-30/h6-13H,14-22H2,1-5H3.
What are the key properties of 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide?
3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide has a molecular weight of 491.68 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 71720407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).