N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide

C21H33N3O3 — CID 45165708

IUPACN-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide
SMILESCCC1CN(CCNC(=O)C2CCCCN2C)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H33N3O3/c1-4-17-15-24(14-16-13-18(26-3)8-9-20(16)27-17)12-10-22-21(25)19-7-5-6-11-23(19)2/h8-9,13,17,19H,4-7,10-12,14-15H2,1-3H3,(H,22,25)
InChIKeyDJLLMTWBGSCXQF-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.27
Rot. Bonds6

About N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide

N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide (PubChem CID 45165708) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide
PubChem CID45165708
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide
SMILESCCC1CN(CCNC(=O)C2CCCCN2C)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H33N3O3/c1-4-17-15-24(14-16-13-18(26-3)8-9-20(16)27-17)12-10-22-21(25)19-7-5-6-11-23(19)2/h8-9,13,17,19H,4-7,10-12,14-15H2,1-3H3,(H,22,25)
InChIKeyDJLLMTWBGSCXQF-UHFFFAOYSA-N
XLogP2.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide (CID 45165708) is N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide is CCC1CN(CCNC(=O)C2CCCCN2C)Cc2cc(OC)ccc2O1.
What is the InChIKey of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide?
The InChIKey is DJLLMTWBGSCXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-17-15-24(14-16-13-18(26-3)8-9-20(16)27-17)12-10-22-21(25)19-7-5-6-11-23(19)2/h8-9,13,17,19H,4-7,10-12,14-15H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide?
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 45165708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).