2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride

C20H33Cl2N3O4 — CID 120801423

IUPAC2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C20H31N3O4.2ClH/c1-25-17-12-16(13-18(14-17)26-2)22-6-3-7-23(9-8-22)20(24)19(21)15-4-10-27-11-5-15;;/h12-15,19H,3-11,21H2,1-2H3;2*1H
InChIKeyPLFBLKIDKYNMMX-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.34
Rot. Bonds5

About 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride

2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride (PubChem CID 120801423) has the molecular formula C20H33Cl2N3O4 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
PubChem CID120801423
Molecular FormulaC20H33Cl2N3O4
Molecular Weight450.41 g/mol
Exact Mass449.18
IUPAC Name2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C20H31N3O4.2ClH/c1-25-17-12-16(13-18(14-17)26-2)22-6-3-7-23(9-8-22)20(24)19(21)15-4-10-27-11-5-15;;/h12-15,19H,3-11,21H2,1-2H3;2*1H
InChIKeyPLFBLKIDKYNMMX-UHFFFAOYSA-N
XLogP2.34
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride with MolForge

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Related Compounds

2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796728
2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120790303
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142
2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786261
2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 120796843
2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone
CID 120790062
2-amino-N-(3,5-dimethoxyphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120782987
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120792917
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 120782467

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The IUPAC name of 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride (CID 120801423) is 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride is COc1cc(OC)cc(N2CCCN(C(=O)C(N)C3CCOCC3)CC2)c1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The InChIKey is PLFBLKIDKYNMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4.2ClH/c1-25-17-12-16(13-18(14-17)26-2)22-6-3-7-23(9-8-22)20(24)19(21)15-4-10-27-11-5-15;;/h12-15,19H,3-11,21H2,1-2H3;2*1H.
What are the key properties of 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride has a molecular weight of 450.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120801423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).