N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide

C21H31N3O3 — CID 110213271

IUPACN,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
SMILESCCN(CC)C(=O)C(C)N1CC2(CCN(C)CC2)Oc2ccccc2C1=O
InChIInChI=1S/C21H31N3O3/c1-5-23(6-2)19(25)16(3)24-15-21(11-13-22(4)14-12-21)27-18-10-8-7-9-17(18)20(24)26/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyURLRJUGJHOXNCH-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.24
Rot. Bonds4

About N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide

N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide (PubChem CID 110213271) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide.

Molecular Properties

Compound NameN,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
PubChem CID110213271
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
SMILESCCN(CC)C(=O)C(C)N1CC2(CCN(C)CC2)Oc2ccccc2C1=O
InChIInChI=1S/C21H31N3O3/c1-5-23(6-2)19(25)16(3)24-15-21(11-13-22(4)14-12-21)27-18-10-8-7-9-17(18)20(24)26/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyURLRJUGJHOXNCH-UHFFFAOYSA-N
XLogP2.24
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide?
The IUPAC name of N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide (CID 110213271) is N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide.
What is the SMILES notation for N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide?
The canonical SMILES for N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide is CCN(CC)C(=O)C(C)N1CC2(CCN(C)CC2)Oc2ccccc2C1=O.
What is the InChIKey of N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide?
The InChIKey is URLRJUGJHOXNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-23(6-2)19(25)16(3)24-15-21(11-13-22(4)14-12-21)27-18-10-8-7-9-17(18)20(24)26/h7-10,16H,5-6,11-15H2,1-4H3.
What are the key properties of N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide?
N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide has a molecular weight of 373.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide is sourced from PubChem (CID 110213271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).