1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride

C17H29Cl2N3O2 — CID 119399445

IUPAC1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCCN(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-22-13-8-18-14-17(21)20-10-5-9-19(11-12-20)15-16-6-3-2-4-7-16;;/h2-4,6-7,18H,5,8-15H2,1H3;2*1H
InChIKeyXKPWCBHZQZJJDV-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.80
Rot. Bonds7

About 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride

1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride (PubChem CID 119399445) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
PubChem CID119399445
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCCN(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-22-13-8-18-14-17(21)20-10-5-9-19(11-12-20)15-16-6-3-2-4-7-16;;/h2-4,6-7,18H,5,8-15H2,1H3;2*1H
InChIKeyXKPWCBHZQZJJDV-UHFFFAOYSA-N
XLogP1.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119872768
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838229
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119873868
1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119878618
2-(2-methoxyethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 54773459
1-(4-benzylpiperazin-1-yl)-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119826750
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
N-(1-benzylpiperidin-4-yl)-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119827623
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
2-(2-methoxyethylamino)-1-[4-[(5-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119882198
2-(2-methoxyethylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119836256
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119710383

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride (CID 119399445) is 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride is COCCNCC(=O)N1CCCN(Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The InChIKey is XKPWCBHZQZJJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-22-13-8-18-14-17(21)20-10-5-9-19(11-12-20)15-16-6-3-2-4-7-16;;/h2-4,6-7,18H,5,8-15H2,1H3;2*1H.
What are the key properties of 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride?
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 119399445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).