2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride

C20H33Cl2N3O2 — CID 120801303

IUPAC2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCC1CCN(C(=O)C(N)C2CCOCC2)CCN1Cc1ccccc1.Cl.Cl
InChIInChI=1S/C20H31N3O2.2ClH/c1-16-7-10-22(20(24)19(21)18-8-13-25-14-9-18)11-12-23(16)15-17-5-3-2-4-6-17;;/h2-6,16,18-19H,7-15,21H2,1H3;2*1H
InChIKeyDELAUVQOKYHUAB-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.71
Rot. Bonds4

About 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride

2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride (PubChem CID 120801303) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride
PubChem CID120801303
Molecular FormulaC20H33Cl2N3O2
Molecular Weight418.41 g/mol
Exact Mass417.19
IUPAC Name2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCC1CCN(C(=O)C(N)C2CCOCC2)CCN1Cc1ccccc1.Cl.Cl
InChIInChI=1S/C20H31N3O2.2ClH/c1-16-7-10-22(20(24)19(21)18-8-13-25-14-9-18)11-12-23(16)15-17-5-3-2-4-6-17;;/h2-6,16,18-19H,7-15,21H2,1H3;2*1H
InChIKeyDELAUVQOKYHUAB-UHFFFAOYSA-N
XLogP2.71
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 120782467
2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
2-amino-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120800060
2-amino-2-(oxan-4-yl)-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 120789992
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
CID 119897008
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120791673
2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120790303
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797093
2-amino-2-(oxan-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 120801574
2-amino-1-(1,3-dihydroisoindol-2-yl)-2-(oxan-4-yl)ethanone
CID 120792528
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796728

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride?
The IUPAC name of 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride (CID 120801303) is 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride is CC1CCN(C(=O)C(N)C2CCOCC2)CCN1Cc1ccccc1.Cl.Cl.
What is the InChIKey of 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride?
The InChIKey is DELAUVQOKYHUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.2ClH/c1-16-7-10-22(20(24)19(21)18-8-13-25-14-9-18)11-12-23(16)15-17-5-3-2-4-6-17;;/h2-6,16,18-19H,7-15,21H2,1H3;2*1H.
What are the key properties of 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride?
2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120801303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).