4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride

C24H33ClN2O3 — CID 171667283

IUPAC4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
SMILESCCOc1ccc(CN2Cc3ccccc3OC3(CCN(C)CC3)C2)cc1OC.Cl
InChIInChI=1S/C24H32N2O3.ClH/c1-4-28-22-10-9-19(15-23(22)27-3)16-26-17-20-7-5-6-8-21(20)29-24(18-26)11-13-25(2)14-12-24;/h5-10,15H,4,11-14,16-18H2,1-3H3;1H
InChIKeyGSVPQDAFRUIZJK-UHFFFAOYSA-N
MW432.99 g/mol
LogP4.37
Rot. Bonds5

About 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride

4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride (PubChem CID 171667283) has the molecular formula C24H33ClN2O3 and a molecular weight of 432.99 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
PubChem CID171667283
Molecular FormulaC24H33ClN2O3
Molecular Weight432.99 g/mol
Exact Mass432.22
IUPAC Name4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
SMILESCCOc1ccc(CN2Cc3ccccc3OC3(CCN(C)CC3)C2)cc1OC.Cl
InChIInChI=1S/C24H32N2O3.ClH/c1-4-28-22-10-9-19(15-23(22)27-3)16-26-17-20-7-5-6-8-21(20)29-24(18-26)11-13-25(2)14-12-24;/h5-10,15H,4,11-14,16-18H2,1-3H3;1H
InChIKeyGSVPQDAFRUIZJK-UHFFFAOYSA-N
XLogP4.37
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.99
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 95854154
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965675
(3,4-diethoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565605
1'-[(3,4-diethoxyphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 78321289
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126474369
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235882
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
N-methyl-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
CID 110241837
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
The IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride (CID 171667283) is 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride.
What is the SMILES notation for 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
The canonical SMILES for 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride is CCOc1ccc(CN2Cc3ccccc3OC3(CCN(C)CC3)C2)cc1OC.Cl.
What is the InChIKey of 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
The InChIKey is GSVPQDAFRUIZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3.ClH/c1-4-28-22-10-9-19(15-23(22)27-3)16-26-17-20-7-5-6-8-21(20)29-24(18-26)11-13-25(2)14-12-24;/h5-10,15H,4,11-14,16-18H2,1-3H3;1H.
What are the key properties of 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride has a molecular weight of 432.99 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride is sourced from PubChem (CID 171667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).